4-(N-(4-methylsulfanylphenyl)anilino)benzenethiol

C19H17NS2 — CID 139382124

IUPAC4-(N-(4-methylsulfanylphenyl)anilino)benzenethiol
SMILESCSc1ccc(N(c2ccccc2)c2ccc(S)cc2)cc1
InChIInChI=1S/C19H17NS2/c1-22-19-13-9-17(10-14-19)20(15-5-3-2-4-6-15)16-7-11-18(21)12-8-16/h2-14,21H,1H3
InChIKeyJRPDHANDGUMEMU-UHFFFAOYSA-N
MW323.49 g/mol
LogP6.17
Rot. Bonds4

About 4-(N-(4-methylsulfanylphenyl)anilino)benzenethiol

4-(N-(4-methylsulfanylphenyl)anilino)benzenethiol (PubChem CID 139382124) has the molecular formula C19H17NS2 and a molecular weight of 323.49 g/mol. Its IUPAC name is 4-(N-(4-methylsulfanylphenyl)anilino)benzenethiol.

Molecular Properties

Compound Name4-(N-(4-methylsulfanylphenyl)anilino)benzenethiol
PubChem CID139382124
Molecular FormulaC19H17NS2
Molecular Weight323.49 g/mol
Exact Mass323.08
IUPAC Name4-(N-(4-methylsulfanylphenyl)anilino)benzenethiol
SMILESCSc1ccc(N(c2ccccc2)c2ccc(S)cc2)cc1
InChIInChI=1S/C19H17NS2/c1-22-19-13-9-17(10-14-19)20(15-5-3-2-4-6-15)16-7-11-18(21)12-8-16/h2-14,21H,1H3
InChIKeyJRPDHANDGUMEMU-UHFFFAOYSA-N
XLogP6.17
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.49
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-methylsulfanyl-4-phenylsulfanylbenzene;4-phenylsulfanylbenzenethiol
CID 67629763
N-(4-methylsulfanylphenyl)-N-phenylnaphthalen-2-amine
CID 70891422
4-[4-(N-(4-phenylphenyl)anilino)phenyl]benzenethiol
CID 143963657
ethane;1-N,1-N,4-N,4-N-tetraphenylbenzene-1,4-diamine
CID 91310242
hydrogen peroxide;methylsulfanylbenzene
CID 87661079
1,1'-biphenyl;4-(4-sulfanylphenyl)sulfanyloxysulfanylbenzenethiol
CID 174442178
N,N-bis[4-[dichloro(methyl)-λ4-sulfanyl]phenyl]-4-methylsulfanylaniline
CID 126496204
N,N-diphenylaniline;silane
CID 131739129
N,N-diphenyl-4-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline;ethane
CID 143515973
3-methyl-4-methylsulfanyl-N,N-diphenylaniline
CID 91304836
4-methoxy-N-[4-[4-(N-(4-methoxyphenyl)anilino)phenyl]sulfanylphenyl]-N-phenylaniline
CID 18996812
N,N-diphenyl-4-[4-[4-[4-(N-phenylanilino)phenyl]-N-[4-[4-[4-[4-(N-phenylanilino)phenyl]-N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino]phenyl]phenyl]anilino]phenyl]aniline
CID 19708505

Frequently Asked Questions

What is the IUPAC name of 4-(N-(4-methylsulfanylphenyl)anilino)benzenethiol?
The IUPAC name of 4-(N-(4-methylsulfanylphenyl)anilino)benzenethiol (CID 139382124) is 4-(N-(4-methylsulfanylphenyl)anilino)benzenethiol.
What is the SMILES notation for 4-(N-(4-methylsulfanylphenyl)anilino)benzenethiol?
The canonical SMILES for 4-(N-(4-methylsulfanylphenyl)anilino)benzenethiol is CSc1ccc(N(c2ccccc2)c2ccc(S)cc2)cc1.
What is the InChIKey of 4-(N-(4-methylsulfanylphenyl)anilino)benzenethiol?
The InChIKey is JRPDHANDGUMEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NS2/c1-22-19-13-9-17(10-14-19)20(15-5-3-2-4-6-15)16-7-11-18(21)12-8-16/h2-14,21H,1H3.
What are the key properties of 4-(N-(4-methylsulfanylphenyl)anilino)benzenethiol?
4-(N-(4-methylsulfanylphenyl)anilino)benzenethiol has a molecular weight of 323.49 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-(4-methylsulfanylphenyl)anilino)benzenethiol is sourced from PubChem (CID 139382124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).