5-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide

C15H17N3S — CID 107928888

IUPAC5-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
SMILESCc1ccc(NCc2cccc(C)n2)c(C(N)=S)c1
InChIInChI=1S/C15H17N3S/c1-10-6-7-14(13(8-10)15(16)19)17-9-12-5-3-4-11(2)18-12/h3-8,17H,9H2,1-2H3,(H2,16,19)
InChIKeyHWIIFHXGFLJZAB-UHFFFAOYSA-N
MW271.39 g/mol
LogP2.94
Rot. Bonds4

About 5-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide

5-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide (PubChem CID 107928888) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 5-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name5-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
PubChem CID107928888
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name5-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
SMILESCc1ccc(NCc2cccc(C)n2)c(C(N)=S)c1
InChIInChI=1S/C15H17N3S/c1-10-6-7-14(13(8-10)15(16)19)17-9-12-5-3-4-11(2)18-12/h3-8,17H,9H2,1-2H3,(H2,16,19)
InChIKeyHWIIFHXGFLJZAB-UHFFFAOYSA-N
XLogP2.94
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.94
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

2,4-dimethyl-N-[(6-methyl-2-pyridinyl)methyl]aniline
CID 79267404
2-methyl-4-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
CID 81276833
3-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
CID 107108185
2-(ethylamino)-5-methylbenzenecarbothioamide
CID 107928326
2-(ethylamino)-5-methyl-N-[(6-methyl-2-pyridinyl)methyl]benzamide
CID 62510285
2-(2,2-dimethylpropylamino)-5-methylbenzenecarbothioamide
CID 107928610
4-[(6-methyl-2-pyridinyl)methylamino]pyridine-3-carboxamide
CID 133442516
2-[(3-methoxyphenyl)methylamino]-5-methylbenzenecarbothioamide
CID 107928607
5-methyl-2-[(2-methyl-2-methylsulfanylpropyl)amino]benzenecarbothioamide
CID 107929285
2-[(2,4-difluorophenyl)methylamino]-5-methylbenzenecarbothioamide
CID 107928886
4-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzenecarbothioamide
CID 62302615
5-methyl-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzenecarbothioamide
CID 107929014

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide?
The IUPAC name of 5-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide (CID 107928888) is 5-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 5-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide?
The canonical SMILES for 5-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide is Cc1ccc(NCc2cccc(C)n2)c(C(N)=S)c1.
What is the InChIKey of 5-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide?
The InChIKey is HWIIFHXGFLJZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-10-6-7-14(13(8-10)15(16)19)17-9-12-5-3-4-11(2)18-12/h3-8,17H,9H2,1-2H3,(H2,16,19).
What are the key properties of 5-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide?
5-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide has a molecular weight of 271.39 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 107928888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).