3-amino-N-(4-chloro-2-methoxy-5-methylphenyl)-3-sulfanylidenepropanamide

C11H13ClN2O2S — CID 28942379

IUPAC3-amino-N-(4-chloro-2-methoxy-5-methylphenyl)-3-sulfanylidenepropanamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CC(N)=S
InChIInChI=1S/C11H13ClN2O2S/c1-6-3-8(9(16-2)4-7(6)12)14-11(15)5-10(13)17/h3-4H,5H2,1-2H3,(H2,13,17)(H,14,15)
InChIKeyCSPWHVUTZCOTCN-UHFFFAOYSA-N
MW272.76 g/mol
LogP2.27
Rot. Bonds4

About 3-amino-N-(4-chloro-2-methoxy-5-methylphenyl)-3-sulfanylidenepropanamide

3-amino-N-(4-chloro-2-methoxy-5-methylphenyl)-3-sulfanylidenepropanamide (PubChem CID 28942379) has the molecular formula C11H13ClN2O2S and a molecular weight of 272.76 g/mol. Its IUPAC name is 3-amino-N-(4-chloro-2-methoxy-5-methylphenyl)-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-(4-chloro-2-methoxy-5-methylphenyl)-3-sulfanylidenepropanamide
PubChem CID28942379
Molecular FormulaC11H13ClN2O2S
Molecular Weight272.76 g/mol
Exact Mass272.04
IUPAC Name3-amino-N-(4-chloro-2-methoxy-5-methylphenyl)-3-sulfanylidenepropanamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CC(N)=S
InChIInChI=1S/C11H13ClN2O2S/c1-6-3-8(9(16-2)4-7(6)12)14-11(15)5-10(13)17/h3-4H,5H2,1-2H3,(H2,13,17)(H,14,15)
InChIKeyCSPWHVUTZCOTCN-UHFFFAOYSA-N
XLogP2.27
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.76
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2-methoxy-5-methylphenyl)-N'-(5-chloro-2-methoxyphenyl)propanediamide
CID 108955473
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(methylamino)acetamide
CID 24702273
N'-(4-chloro-2-methoxy-5-methylphenyl)-N-phenylpropanediamide
CID 108952893
N-(4-chloro-2-methoxy-5-methylphenyl)-3-methylbutanamide
CID 9397630
N-(4-chloro-2-methoxy-5-methylphenyl)-4-oxopentanamide
CID 60637672
N'-(4-chloro-2-methoxy-5-methylphenyl)-N-propylpropanediamide
CID 108940764
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 4799937
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(diaminomethylideneamino)propanamide;hydroiodide
CID 111630099
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854133
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-sulfanylphenyl)acetamide
CID 107020003
N-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-3,4-dimethoxybenzamide
CID 113001595
N'-(4-chloro-2-methoxy-5-methylphenyl)-N-[(4-chlorophenyl)methyl]propanediamide
CID 108946828

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(4-chloro-2-methoxy-5-methylphenyl)-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-(4-chloro-2-methoxy-5-methylphenyl)-3-sulfanylidenepropanamide (CID 28942379) is 3-amino-N-(4-chloro-2-methoxy-5-methylphenyl)-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-(4-chloro-2-methoxy-5-methylphenyl)-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-(4-chloro-2-methoxy-5-methylphenyl)-3-sulfanylidenepropanamide is COc1cc(Cl)c(C)cc1NC(=O)CC(N)=S.
What is the InChIKey of 3-amino-N-(4-chloro-2-methoxy-5-methylphenyl)-3-sulfanylidenepropanamide?
The InChIKey is CSPWHVUTZCOTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2S/c1-6-3-8(9(16-2)4-7(6)12)14-11(15)5-10(13)17/h3-4H,5H2,1-2H3,(H2,13,17)(H,14,15).
What are the key properties of 3-amino-N-(4-chloro-2-methoxy-5-methylphenyl)-3-sulfanylidenepropanamide?
3-amino-N-(4-chloro-2-methoxy-5-methylphenyl)-3-sulfanylidenepropanamide has a molecular weight of 272.76 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(4-chloro-2-methoxy-5-methylphenyl)-3-sulfanylidenepropanamide is sourced from PubChem (CID 28942379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).