2-methyl-4-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide

C15H17N3S — CID 81276833

IUPAC2-methyl-4-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
SMILESCc1cccc(CNc2ccc(C(N)=S)c(C)c2)n1
InChIInChI=1S/C15H17N3S/c1-10-8-12(6-7-14(10)15(16)19)17-9-13-5-3-4-11(2)18-13/h3-8,17H,9H2,1-2H3,(H2,16,19)
InChIKeyAOSUCGUGLJVZDB-UHFFFAOYSA-N
MW271.39 g/mol
LogP2.94
Rot. Bonds4

About 2-methyl-4-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide

2-methyl-4-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide (PubChem CID 81276833) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 2-methyl-4-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
PubChem CID81276833
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name2-methyl-4-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
SMILESCc1cccc(CNc2ccc(C(N)=S)c(C)c2)n1
InChIInChI=1S/C15H17N3S/c1-10-8-12(6-7-14(10)15(16)19)17-9-13-5-3-4-11(2)18-13/h3-8,17H,9H2,1-2H3,(H2,16,19)
InChIKeyAOSUCGUGLJVZDB-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

3-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
CID 107108185
5-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
CID 107928888
2-methyl-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide
CID 81277775
2-methyl-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide
CID 82873759
2-methyl-4-[(4-methylphenyl)methylamino]benzenecarbothioamide
CID 81278781
2-methyl-4-[(6-methyl-2-pyridinyl)methylamino]benzonitrile
CID 81274208
3-N-[(6-methyl-2-pyridinyl)methyl]benzene-1,3-diamine
CID 62323012
3,5-dimethyl-N-[(6-methyl-2-pyridinyl)methyl]aniline
CID 79267863
2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 81276358
2-methyl-4-(2,2,2-trifluoroethylamino)benzenecarbothioamide
CID 81278451
3-ethyl-N-[(6-methyl-2-pyridinyl)methyl]aniline
CID 79268214
N-[(6-methyl-2-pyridinyl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 79268037

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide?
The IUPAC name of 2-methyl-4-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide (CID 81276833) is 2-methyl-4-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide is Cc1cccc(CNc2ccc(C(N)=S)c(C)c2)n1.
What is the InChIKey of 2-methyl-4-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide?
The InChIKey is AOSUCGUGLJVZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-10-8-12(6-7-14(10)15(16)19)17-9-13-5-3-4-11(2)18-13/h3-8,17H,9H2,1-2H3,(H2,16,19).
What are the key properties of 2-methyl-4-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide?
2-methyl-4-[(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 2-methyl-4-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 81276833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).