4-chloro-1-N-methyl-5-phenylsulfanylbenzene-1,2-diamine

C13H13ClN2S — CID 154156986

IUPAC4-chloro-1-N-methyl-5-phenylsulfanylbenzene-1,2-diamine
SMILESCNc1cc(Sc2ccccc2)c(Cl)cc1N
InChIInChI=1S/C13H13ClN2S/c1-16-12-8-13(10(14)7-11(12)15)17-9-5-3-2-4-6-9/h2-8,16H,15H2,1H3
InChIKeyIYUUOJRLFPAMMF-UHFFFAOYSA-N
MW264.78 g/mol
LogP4.12
Rot. Bonds3

About 4-chloro-1-N-methyl-5-phenylsulfanylbenzene-1,2-diamine

4-chloro-1-N-methyl-5-phenylsulfanylbenzene-1,2-diamine (PubChem CID 154156986) has the molecular formula C13H13ClN2S and a molecular weight of 264.78 g/mol. Its IUPAC name is 4-chloro-1-N-methyl-5-phenylsulfanylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-1-N-methyl-5-phenylsulfanylbenzene-1,2-diamine
PubChem CID154156986
Molecular FormulaC13H13ClN2S
Molecular Weight264.78 g/mol
Exact Mass264.05
IUPAC Name4-chloro-1-N-methyl-5-phenylsulfanylbenzene-1,2-diamine
SMILESCNc1cc(Sc2ccccc2)c(Cl)cc1N
InChIInChI=1S/C13H13ClN2S/c1-16-12-8-13(10(14)7-11(12)15)17-9-5-3-2-4-6-9/h2-8,16H,15H2,1H3
InChIKeyIYUUOJRLFPAMMF-UHFFFAOYSA-N
XLogP4.12
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.78
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2,5-bis(phenylsulfanyl)aniline
CID 14765109
4-chloro-2-nitro-5-phenylsulfanylaniline
CID 13166638
N-(4-amino-3-chlorophenyl)-N'-(2-phenylsulfanylphenyl)oxamide
CID 108515097
5-phenylsulfanylbenzene-1,2,3,4-tetramine
CID 139667343
3-(3-chloro-4-phenylsulfanylphenyl)-3-N-methyl-1,2-dihydro-1,2,4-triazole-3,5-diamine
CID 90303818
N-[2-amino-4-(2-chlorophenyl)sulfanylphenyl]acetamide
CID 70626501
1-(4-chloro-2-phenylsulfanylphenyl)-N-methylmethanamine
CID 114863888
N-methyl-2-nitro-3-phenylsulfanylaniline
CID 80887578
3-amino-4-(2-phenylsulfanylanilino)benzonitrile
CID 100656068
4-phenyl-3-phenylsulfanylaniline
CID 68787885
4-phenylsulfanylnaphthalen-1-amine
CID 21454455
1-(2-chloro-4-phenylsulfanylphenyl)-N-methylmethanamine
CID 114064942

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-N-methyl-5-phenylsulfanylbenzene-1,2-diamine?
The IUPAC name of 4-chloro-1-N-methyl-5-phenylsulfanylbenzene-1,2-diamine (CID 154156986) is 4-chloro-1-N-methyl-5-phenylsulfanylbenzene-1,2-diamine.
What is the SMILES notation for 4-chloro-1-N-methyl-5-phenylsulfanylbenzene-1,2-diamine?
The canonical SMILES for 4-chloro-1-N-methyl-5-phenylsulfanylbenzene-1,2-diamine is CNc1cc(Sc2ccccc2)c(Cl)cc1N.
What is the InChIKey of 4-chloro-1-N-methyl-5-phenylsulfanylbenzene-1,2-diamine?
The InChIKey is IYUUOJRLFPAMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2S/c1-16-12-8-13(10(14)7-11(12)15)17-9-5-3-2-4-6-9/h2-8,16H,15H2,1H3.
What are the key properties of 4-chloro-1-N-methyl-5-phenylsulfanylbenzene-1,2-diamine?
4-chloro-1-N-methyl-5-phenylsulfanylbenzene-1,2-diamine has a molecular weight of 264.78 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-N-methyl-5-phenylsulfanylbenzene-1,2-diamine is sourced from PubChem (CID 154156986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).