2-(2,4-dimethoxyanilino)-3-methylbenzenecarbothioamide

C16H18N2O2S — CID 107107680

IUPAC2-(2,4-dimethoxyanilino)-3-methylbenzenecarbothioamide
SMILESCOc1ccc(Nc2c(C)cccc2C(N)=S)c(OC)c1
InChIInChI=1S/C16H18N2O2S/c1-10-5-4-6-12(16(17)21)15(10)18-13-8-7-11(19-2)9-14(13)20-3/h4-9,18H,1-3H3,(H2,17,21)
InChIKeyOQOLMZHDSAFCGG-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.39
Rot. Bonds5

About 2-(2,4-dimethoxyanilino)-3-methylbenzenecarbothioamide

2-(2,4-dimethoxyanilino)-3-methylbenzenecarbothioamide (PubChem CID 107107680) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-(2,4-dimethoxyanilino)-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(2,4-dimethoxyanilino)-3-methylbenzenecarbothioamide
PubChem CID107107680
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name2-(2,4-dimethoxyanilino)-3-methylbenzenecarbothioamide
SMILESCOc1ccc(Nc2c(C)cccc2C(N)=S)c(OC)c1
InChIInChI=1S/C16H18N2O2S/c1-10-5-4-6-12(16(17)21)15(10)18-13-8-7-11(19-2)9-14(13)20-3/h4-9,18H,1-3H3,(H2,17,21)
InChIKeyOQOLMZHDSAFCGG-UHFFFAOYSA-N
XLogP3.39
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethyl-6-methylanilino)-4-methoxybenzenecarbothioamide
CID 81296395
2-(2-ethoxyanilino)-3-methylbenzenecarbothioamide
CID 107107683
2-(2,4-dimethoxyanilino)-3-fluorobenzoic acid
CID 62648655
4-methoxy-2-(2-methylphenoxy)benzenecarbothioamide
CID 81303184
2-(3-chloro-2-methylanilino)-3-methylbenzenecarbothioamide
CID 107107691
2-(2,4-dimethoxyanilino)-N-(2,6-dimethylphenyl)acetamide
CID 26438685
2-(2-bromo-5-fluoroanilino)-3-methylbenzenecarbothioamide
CID 107635657
3-methyl-2-(methylamino)benzenecarbothioamide
CID 107107657
5-chloro-2-(2,6-dimethylanilino)benzenecarbothioamide
CID 63518350
5-amino-2-(2,4-dimethoxyanilino)benzamide
CID 61312108
2-bromo-N-(2,4-dimethoxyphenyl)-3-methylbenzamide
CID 103852740
2-[3-(methoxymethyl)anilino]-3-methylbenzenecarbothioamide
CID 107108022

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxyanilino)-3-methylbenzenecarbothioamide?
The IUPAC name of 2-(2,4-dimethoxyanilino)-3-methylbenzenecarbothioamide (CID 107107680) is 2-(2,4-dimethoxyanilino)-3-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(2,4-dimethoxyanilino)-3-methylbenzenecarbothioamide?
The canonical SMILES for 2-(2,4-dimethoxyanilino)-3-methylbenzenecarbothioamide is COc1ccc(Nc2c(C)cccc2C(N)=S)c(OC)c1.
What is the InChIKey of 2-(2,4-dimethoxyanilino)-3-methylbenzenecarbothioamide?
The InChIKey is OQOLMZHDSAFCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-10-5-4-6-12(16(17)21)15(10)18-13-8-7-11(19-2)9-14(13)20-3/h4-9,18H,1-3H3,(H2,17,21).
What are the key properties of 2-(2,4-dimethoxyanilino)-3-methylbenzenecarbothioamide?
2-(2,4-dimethoxyanilino)-3-methylbenzenecarbothioamide has a molecular weight of 302.40 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxyanilino)-3-methylbenzenecarbothioamide is sourced from PubChem (CID 107107680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).