4-(2-methoxyanilino)-3-methylbenzenecarbothioamide

C15H16N2OS — CID 54934144

IUPAC4-(2-methoxyanilino)-3-methylbenzenecarbothioamide
SMILESCOc1ccccc1Nc1ccc(C(N)=S)cc1C
InChIInChI=1S/C15H16N2OS/c1-10-9-11(15(16)19)7-8-12(10)17-13-5-3-4-6-14(13)18-2/h3-9,17H,1-2H3,(H2,16,19)
InChIKeyMMTZXHDYVZPVGE-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.38
Rot. Bonds4

About 4-(2-methoxyanilino)-3-methylbenzenecarbothioamide

4-(2-methoxyanilino)-3-methylbenzenecarbothioamide (PubChem CID 54934144) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 4-(2-methoxyanilino)-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(2-methoxyanilino)-3-methylbenzenecarbothioamide
PubChem CID54934144
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name4-(2-methoxyanilino)-3-methylbenzenecarbothioamide
SMILESCOc1ccccc1Nc1ccc(C(N)=S)cc1C
InChIInChI=1S/C15H16N2OS/c1-10-9-11(15(16)19)7-8-12(10)17-13-5-3-4-6-14(13)18-2/h3-9,17H,1-2H3,(H2,16,19)
InChIKeyMMTZXHDYVZPVGE-UHFFFAOYSA-N
XLogP3.38
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.38
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

3-bromo-4-(2-methoxy-5-methylanilino)benzenecarbothioamide
CID 82804996
3-chloro-4-(4-fluoro-2-methoxyanilino)benzenecarbothioamide
CID 63087463
4-(2-fluoro-4-methylanilino)-3-methylbenzenecarbothioamide
CID 54933865
4-bromo-2-(2-methoxyanilino)benzenecarbothioamide
CID 114902588
4-methoxy-3-[2-(2-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20987436
3-methyl-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide
CID 55202273
methyl 3-methoxy-4-(2-methylanilino)benzoate
CID 69185504
4-(3-fluoroanilino)-3-methylbenzenecarbothioamide
CID 54934525
3-bromo-4-(4-chloro-2-methoxy-5-methylanilino)benzenecarbothioamide
CID 82786859
3-methyl-4-(3-methylsulfanylanilino)benzenecarbothioamide
CID 54934143
2-chloro-4-(2-methoxyanilino)benzenecarbothioamide
CID 55154327
3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide
CID 106261370

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyanilino)-3-methylbenzenecarbothioamide?
The IUPAC name of 4-(2-methoxyanilino)-3-methylbenzenecarbothioamide (CID 54934144) is 4-(2-methoxyanilino)-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-(2-methoxyanilino)-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-(2-methoxyanilino)-3-methylbenzenecarbothioamide is COc1ccccc1Nc1ccc(C(N)=S)cc1C.
What is the InChIKey of 4-(2-methoxyanilino)-3-methylbenzenecarbothioamide?
The InChIKey is MMTZXHDYVZPVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-10-9-11(15(16)19)7-8-12(10)17-13-5-3-4-6-14(13)18-2/h3-9,17H,1-2H3,(H2,16,19).
What are the key properties of 4-(2-methoxyanilino)-3-methylbenzenecarbothioamide?
4-(2-methoxyanilino)-3-methylbenzenecarbothioamide has a molecular weight of 272.37 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyanilino)-3-methylbenzenecarbothioamide is sourced from PubChem (CID 54934144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).