4-methoxy-2-(4-methylanilino)benzenecarbothioamide

C15H16N2OS — CID 81306668

IUPAC4-methoxy-2-(4-methylanilino)benzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(Nc2ccc(C)cc2)c1
InChIInChI=1S/C15H16N2OS/c1-10-3-5-11(6-4-10)17-14-9-12(18-2)7-8-13(14)15(16)19/h3-9,17H,1-2H3,(H2,16,19)
InChIKeyALEMKMGDKFBVFZ-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.38
Rot. Bonds4

About 4-methoxy-2-(4-methylanilino)benzenecarbothioamide

4-methoxy-2-(4-methylanilino)benzenecarbothioamide (PubChem CID 81306668) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 4-methoxy-2-(4-methylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name4-methoxy-2-(4-methylanilino)benzenecarbothioamide
PubChem CID81306668
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name4-methoxy-2-(4-methylanilino)benzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(Nc2ccc(C)cc2)c1
InChIInChI=1S/C15H16N2OS/c1-10-3-5-11(6-4-10)17-14-9-12(18-2)7-8-13(14)15(16)19/h3-9,17H,1-2H3,(H2,16,19)
InChIKeyALEMKMGDKFBVFZ-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

2-(3,5-dichloroanilino)-4-methoxybenzenecarbothioamide
CID 81306064
2-(3-bromoanilino)-4-methoxybenzenecarbothioamide
CID 81306666
2-bromo-4-(2-bromo-5-methoxyanilino)benzenecarbothioamide
CID 107277897
4-methoxy-2-(2-methylsulfanylanilino)benzenecarbothioamide
CID 107644924
2-(2-ethylanilino)-4-methoxybenzenecarbothioamide
CID 81306826
2,5-dimethoxy-N-(4-methylphenyl)aniline
CID 171920056
2-(4-bromo-3-methoxyanilino)-4-methylbenzenecarbothioamide
CID 82867658
2-(2-bromo-5-fluoroanilino)-4-methoxybenzenecarbothioamide
CID 107635649
2-(2,2-dimethylhydrazinyl)-4-methoxybenzenecarbothioamide
CID 83016164
4-methoxy-2-[(5-methyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide
CID 81306393
2-(2-ethyl-6-methylanilino)-4-methoxybenzenecarbothioamide
CID 81296395
4-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide
CID 22685383

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(4-methylanilino)benzenecarbothioamide?
The IUPAC name of 4-methoxy-2-(4-methylanilino)benzenecarbothioamide (CID 81306668) is 4-methoxy-2-(4-methylanilino)benzenecarbothioamide.
What is the SMILES notation for 4-methoxy-2-(4-methylanilino)benzenecarbothioamide?
The canonical SMILES for 4-methoxy-2-(4-methylanilino)benzenecarbothioamide is COc1ccc(C(N)=S)c(Nc2ccc(C)cc2)c1.
What is the InChIKey of 4-methoxy-2-(4-methylanilino)benzenecarbothioamide?
The InChIKey is ALEMKMGDKFBVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-10-3-5-11(6-4-10)17-14-9-12(18-2)7-8-13(14)15(16)19/h3-9,17H,1-2H3,(H2,16,19).
What are the key properties of 4-methoxy-2-(4-methylanilino)benzenecarbothioamide?
4-methoxy-2-(4-methylanilino)benzenecarbothioamide 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-methoxy-2-(4-methylanilino)benzenecarbothioamide is sourced from PubChem (CID 81306668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).