3-chloro-2-ethanimidoyl-5-methylbenzenethiol

C9H10ClNS — CID 176565894

IUPAC3-chloro-2-ethanimidoyl-5-methylbenzenethiol
SMILES[H]/N=C(\C)c1c(S)cc(C)cc1Cl
InChIInChI=1S/C9H10ClNS/c1-5-3-7(10)9(6(2)11)8(12)4-5/h3-4,11-12H,1-2H3/b11-6+
InChIKeyZLVKCSZWTSUIST-IZZDOVSWSA-N
MW199.71 g/mol
LogP3.32
Rot. Bonds1

About 3-chloro-2-ethanimidoyl-5-methylbenzenethiol

3-chloro-2-ethanimidoyl-5-methylbenzenethiol (PubChem CID 176565894) has the molecular formula C9H10ClNS and a molecular weight of 199.71 g/mol. Its IUPAC name is 3-chloro-2-ethanimidoyl-5-methylbenzenethiol.

Molecular Properties

Compound Name3-chloro-2-ethanimidoyl-5-methylbenzenethiol
PubChem CID176565894
Molecular FormulaC9H10ClNS
Molecular Weight199.71 g/mol
Exact Mass199.02
IUPAC Name3-chloro-2-ethanimidoyl-5-methylbenzenethiol
SMILES[H]/N=C(\C)c1c(S)cc(C)cc1Cl
InChIInChI=1S/C9H10ClNS/c1-5-3-7(10)9(6(2)11)8(12)4-5/h3-4,11-12H,1-2H3/b11-6+
InChIKeyZLVKCSZWTSUIST-IZZDOVSWSA-N
XLogP3.32
TPSA23.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.71
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-2-ethanimidoyl-5-methylbenzenethiol 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

3-chloro-2-ethanimidoyl-5-methylbenzenethiol;ethane
CID 176565893
N-(3-chloro-2-ethanimidoyl-5-methylphenyl)propanamide
CID 176566314
N-(3-chloro-2-ethanimidoyl-5-methylphenyl)oxetan-3-amine
CID 176565933
1-(3-bromo-5-methylphenyl)ethanimine
CID 90945555
2,6-dichloro-4-methylbenzoyl chloride
CID 15065184
4-bromo-2-chloro-6-ethanimidoyl-N-methylaniline
CID 143308609
N-(3-amino-2-ethanimidoyl-5-methylphenyl)acetamide
CID 176566184
ethane;2-ethanimidoyl-N-ethyl-3-fluoro-5-methylaniline
CID 176566452
2-chloro-6-methanimidoyl-4-methylphenol
CID 143431027
2-but-1-en-2-yl-1,3-dichloro-5-methylbenzene
CID 144910794
1-(3-chloro-4-fluorophenyl)ethanimine
CID 126491422
4-methyl-2-sulfanylbenzenecarboximidamide
CID 142196477

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-ethanimidoyl-5-methylbenzenethiol?
The IUPAC name of 3-chloro-2-ethanimidoyl-5-methylbenzenethiol (CID 176565894) is 3-chloro-2-ethanimidoyl-5-methylbenzenethiol.
What is the SMILES notation for 3-chloro-2-ethanimidoyl-5-methylbenzenethiol?
The canonical SMILES for 3-chloro-2-ethanimidoyl-5-methylbenzenethiol is [H]/N=C(\C)c1c(S)cc(C)cc1Cl.
What is the InChIKey of 3-chloro-2-ethanimidoyl-5-methylbenzenethiol?
The InChIKey is ZLVKCSZWTSUIST-IZZDOVSWSA-N. The full InChI is InChI=1S/C9H10ClNS/c1-5-3-7(10)9(6(2)11)8(12)4-5/h3-4,11-12H,1-2H3/b11-6+.
What are the key properties of 3-chloro-2-ethanimidoyl-5-methylbenzenethiol?
3-chloro-2-ethanimidoyl-5-methylbenzenethiol has a molecular weight of 199.71 g/mol, XLogP of 3.32, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-ethanimidoyl-5-methylbenzenethiol is sourced from PubChem (CID 176565894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).