4-amino-2-chloro-3-(methyliminomethyl)benzenethiol

C8H9ClN2S — CID 167307481

IUPAC4-amino-2-chloro-3-(methyliminomethyl)benzenethiol
SMILESC/N=C/c1c(N)ccc(S)c1Cl
InChIInChI=1S/C8H9ClN2S/c1-11-4-5-6(10)2-3-7(12)8(5)9/h2-4,12H,10H2,1H3/b11-4+
InChIKeyFAFXYSPCEYKSSS-NYYWCZLTSA-N
MW200.69 g/mol
LogP2.26
Rot. Bonds1

About 4-amino-2-chloro-3-(methyliminomethyl)benzenethiol

4-amino-2-chloro-3-(methyliminomethyl)benzenethiol (PubChem CID 167307481) has the molecular formula C8H9ClN2S and a molecular weight of 200.69 g/mol. Its IUPAC name is 4-amino-2-chloro-3-(methyliminomethyl)benzenethiol.

Molecular Properties

Compound Name4-amino-2-chloro-3-(methyliminomethyl)benzenethiol
PubChem CID167307481
Molecular FormulaC8H9ClN2S
Molecular Weight200.69 g/mol
Exact Mass200.02
IUPAC Name4-amino-2-chloro-3-(methyliminomethyl)benzenethiol
SMILESC/N=C/c1c(N)ccc(S)c1Cl
InChIInChI=1S/C8H9ClN2S/c1-11-4-5-6(10)2-3-7(12)8(5)9/h2-4,12H,10H2,1H3/b11-4+
InChIKeyFAFXYSPCEYKSSS-NYYWCZLTSA-N
XLogP2.26
TPSA38.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.69
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-amino-2-chloro-3-(methyliminomethyl)benzenethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-3-fluoro-2-(methyliminomethyl)aniline
CID 146323863
4-amino-2-chloro-3-(trifluoromethoxy)benzenethiol
CID 118850976
5-amino-7,8-dithiabicyclo[4.2.0]octa-1,3,5-triene-2-thiol
CID 140529160
3-chloro-2-methanimidoyl-4-methylaniline
CID 89070323
2-amino-5-chlorobenzenethiol;hydrochloride
CID 70156198
2,4-diaminobenzene-1,3-dithiol
CID 23335700
6-amino-2-chloro-3-(trifluoromethyl)benzenethiol
CID 19906352
1-(2-chloro-6-fluorophenyl)-N-methylmethanimine
CID 18736702
3-chloro-2-[(Z)-methoxyiminomethyl]aniline
CID 59916365
4-tert-butyl-2,3-dichlorobenzenethiol
CID 23530910
6-fluoro-2-(methyliminomethyl)pyridin-3-amine
CID 168895480
2-amino-4-methyl-3-(methyliminomethyl)phenol
CID 166076879

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-chloro-3-(methyliminomethyl)benzenethiol?
The IUPAC name of 4-amino-2-chloro-3-(methyliminomethyl)benzenethiol (CID 167307481) is 4-amino-2-chloro-3-(methyliminomethyl)benzenethiol.
What is the SMILES notation for 4-amino-2-chloro-3-(methyliminomethyl)benzenethiol?
The canonical SMILES for 4-amino-2-chloro-3-(methyliminomethyl)benzenethiol is C/N=C/c1c(N)ccc(S)c1Cl.
What is the InChIKey of 4-amino-2-chloro-3-(methyliminomethyl)benzenethiol?
The InChIKey is FAFXYSPCEYKSSS-NYYWCZLTSA-N. The full InChI is InChI=1S/C8H9ClN2S/c1-11-4-5-6(10)2-3-7(12)8(5)9/h2-4,12H,10H2,1H3/b11-4+.
What are the key properties of 4-amino-2-chloro-3-(methyliminomethyl)benzenethiol?
4-amino-2-chloro-3-(methyliminomethyl)benzenethiol has a molecular weight of 200.69 g/mol, XLogP of 2.26, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-chloro-3-(methyliminomethyl)benzenethiol is sourced from PubChem (CID 167307481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).