4-[(3-aminophenyl)methylsulfanyl]-3-chloroaniline

C13H13ClN2S — CID 113274190

IUPAC4-[(3-aminophenyl)methylsulfanyl]-3-chloroaniline
SMILESNc1cccc(CSc2ccc(N)cc2Cl)c1
InChIInChI=1S/C13H13ClN2S/c14-12-7-11(16)4-5-13(12)17-8-9-2-1-3-10(15)6-9/h1-7H,8,15-16H2
InChIKeyYLNJIHRWYDMMAO-UHFFFAOYSA-N
MW264.78 g/mol
LogP3.80
Rot. Bonds3

About 4-[(3-aminophenyl)methylsulfanyl]-3-chloroaniline

4-[(3-aminophenyl)methylsulfanyl]-3-chloroaniline (PubChem CID 113274190) has the molecular formula C13H13ClN2S and a molecular weight of 264.78 g/mol. Its IUPAC name is 4-[(3-aminophenyl)methylsulfanyl]-3-chloroaniline.

Molecular Properties

Compound Name4-[(3-aminophenyl)methylsulfanyl]-3-chloroaniline
PubChem CID113274190
Molecular FormulaC13H13ClN2S
Molecular Weight264.78 g/mol
Exact Mass264.05
IUPAC Name4-[(3-aminophenyl)methylsulfanyl]-3-chloroaniline
SMILESNc1cccc(CSc2ccc(N)cc2Cl)c1
InChIInChI=1S/C13H13ClN2S/c14-12-7-11(16)4-5-13(12)17-8-9-2-1-3-10(15)6-9/h1-7H,8,15-16H2
InChIKeyYLNJIHRWYDMMAO-UHFFFAOYSA-N
XLogP3.80
TPSA52.04 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 ≤ 53.80
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

3-chloro-4-(pyridin-2-ylmethylsulfanyl)aniline
CID 19814400
6-[(4-amino-2-chlorophenyl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 43305266
3-chloro-4-(phenylmethoxymethylsulfanyl)aniline
CID 102939763
3-chloro-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline
CID 43305087
2-[(4-amino-2-chlorophenyl)sulfanylmethyl]benzamide
CID 43305543
4-[(3,4-dichlorophenyl)methylsulfanyl]-3-fluoroaniline
CID 43303504
4-[(3-fluorophenyl)methylsulfanyl]-3-methylaniline
CID 43303172
6-[(4-amino-2-chlorophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106903508
3-chloro-4-[(5-chloropyrazin-2-yl)methylsulfanyl]aniline
CID 103054963
3-chloro-4-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]aniline
CID 80606339
3-chloro-4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]aniline
CID 115980677
3-chloro-4-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]aniline
CID 43305185

Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminophenyl)methylsulfanyl]-3-chloroaniline?
The IUPAC name of 4-[(3-aminophenyl)methylsulfanyl]-3-chloroaniline (CID 113274190) is 4-[(3-aminophenyl)methylsulfanyl]-3-chloroaniline.
What is the SMILES notation for 4-[(3-aminophenyl)methylsulfanyl]-3-chloroaniline?
The canonical SMILES for 4-[(3-aminophenyl)methylsulfanyl]-3-chloroaniline is Nc1cccc(CSc2ccc(N)cc2Cl)c1.
What is the InChIKey of 4-[(3-aminophenyl)methylsulfanyl]-3-chloroaniline?
The InChIKey is YLNJIHRWYDMMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2S/c14-12-7-11(16)4-5-13(12)17-8-9-2-1-3-10(15)6-9/h1-7H,8,15-16H2.
What are the key properties of 4-[(3-aminophenyl)methylsulfanyl]-3-chloroaniline?
4-[(3-aminophenyl)methylsulfanyl]-3-chloroaniline has a molecular weight of 264.78 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-aminophenyl)methylsulfanyl]-3-chloroaniline is sourced from PubChem (CID 113274190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).