3-methyl-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide

C14H15N3S — CID 55202273

IUPAC3-methyl-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1Nc1cnccc1C
InChIInChI=1S/C14H15N3S/c1-9-5-6-16-8-13(9)17-12-4-3-11(14(15)18)7-10(12)2/h3-8,17H,1-2H3,(H2,15,18)
InChIKeyIFEKPRVPAXVZRT-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.08
Rot. Bonds3

About 3-methyl-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide

3-methyl-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide (PubChem CID 55202273) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 3-methyl-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide
PubChem CID55202273
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name3-methyl-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1Nc1cnccc1C
InChIInChI=1S/C14H15N3S/c1-9-5-6-16-8-13(9)17-12-4-3-11(14(15)18)7-10(12)2/h3-8,17H,1-2H3,(H2,15,18)
InChIKeyIFEKPRVPAXVZRT-UHFFFAOYSA-N
XLogP3.08
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.08
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

3,5-difluoro-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide
CID 81285598
3-(2,4-dimethylanilino)pyridine-4-carbothioamide
CID 114288096
4-(2-fluoro-4-methylanilino)-3-methylbenzenecarbothioamide
CID 54933865
5-amino-2-[(4-methyl-3-pyridinyl)amino]benzamide
CID 55202661
3-chloro-4-[(4-methyl-3-pyridinyl)methylamino]benzenecarbothioamide
CID 114956238
4-(2-methoxyanilino)-3-methylbenzenecarbothioamide
CID 54934144
3-methyl-4-[(3-methyl-4-pyridinyl)sulfamoyl]benzenecarbothioamide
CID 106998225
2-amino-5-[(4-methyl-3-pyridinyl)amino]pyridine-4-carboxamide
CID 114195109
4-(3-fluoroanilino)-3-methylbenzenecarbothioamide
CID 54934525
3-methyl-4-(2-pyridin-2-ylethylamino)benzenecarbothioamide
CID 54934528
3-methyl-4-(3-methylsulfanylanilino)benzenecarbothioamide
CID 54934143
3-methyl-4-(pentan-3-ylamino)benzenecarbothioamide
CID 60929071

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide?
The IUPAC name of 3-methyl-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide (CID 55202273) is 3-methyl-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide.
What is the SMILES notation for 3-methyl-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide?
The canonical SMILES for 3-methyl-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide is Cc1cc(C(N)=S)ccc1Nc1cnccc1C.
What is the InChIKey of 3-methyl-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide?
The InChIKey is IFEKPRVPAXVZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c1-9-5-6-16-8-13(9)17-12-4-3-11(14(15)18)7-10(12)2/h3-8,17H,1-2H3,(H2,15,18).
What are the key properties of 3-methyl-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide?
3-methyl-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide has a molecular weight of 257.36 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4-methyl-3-pyridinyl)amino]benzenecarbothioamide is sourced from PubChem (CID 55202273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).