Bis((4-butylthiophenyl)amino)methane-1-thione

HCID 3001981

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Basic information

CAS: 94966-88-8
Standard SMILES: CCCCSc1ccc(NC(=S)Nc2ccc(SCCCC)cc2)cc1
InChIKey: YLXUEARYMIFJEZ-UHFFFAOYSA-N
Molecular formula: C21H28N2S3
Average molar mass: 404.7 g/mol
Monoisotopic mass: 404.14146242

Names & identifiers

Preferred name: Bis((4-butylthiophenyl)amino)methane-1-thione
IUPAC: 1,3-bis(4-butylsulfanylphenyl)thiourea

Names & synonyms

94966-88-8Bis((4-butylthiophenyl)amino)methane-1-thioneThiourea, N,N'-bis(4-(butylthio)phenyl)-NSC742401NSC 742401Thiourea, N,N'-bis[4-(butylthio)phenyl]-Bis[(4-butylthiophenyl)amino]methane-1-thione1,3-bis(4-butylsulfanylphenyl)thioureaDTXSID10241700NSC-742401Thiourea,N'-bis[4-(butylthio)phenyl]-N,N'-Bis[4-(butylsulfanyl)phenyl]thiourea

Database identifiers

CAS: 94966-88-8
PubChem CID: 3001981
DTXSID: DTXSID10241700

Properties

Computed structural properties

XLogP: 6.6
Topological polar surface area: 107 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 10
Heavy atoms: 26
Formal charge: 0
Complexity: 341

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