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

C15H17N3S — CID 107108185

IUPAC3-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
SMILESCc1cccc(CNc2c(C)cccc2C(N)=S)n1
InChIInChI=1S/C15H17N3S/c1-10-5-3-8-13(15(16)19)14(10)17-9-12-7-4-6-11(2)18-12/h3-8,17H,9H2,1-2H3,(H2,16,19)
InChIKeyHUMYLJDPDMNJQF-UHFFFAOYSA-N
MW271.39 g/mol
LogP2.94
Rot. Bonds4

About 3-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide

3-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide (PubChem CID 107108185) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 3-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
PubChem CID107108185
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name3-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
SMILESCc1cccc(CNc2c(C)cccc2C(N)=S)n1
InChIInChI=1S/C15H17N3S/c1-10-5-3-8-13(15(16)19)14(10)17-9-12-7-4-6-11(2)18-12/h3-8,17H,9H2,1-2H3,(H2,16,19)
InChIKeyHUMYLJDPDMNJQF-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'}

Analyze 3-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-2-(pyridin-2-ylmethylamino)benzenecarbothioamide
CID 107107768
2-methyl-4-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
CID 81276833
3-methyl-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 107107914
5-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
CID 107928888
3-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]benzenecarbothioamide
CID 107108148
2-[(4-bromophenyl)methylamino]-3-methylbenzenecarbothioamide
CID 107107784
3-methyl-2-(methylamino)benzenecarbothioamide
CID 107107657
3-methyl-2-(3-methylbutylamino)benzenecarbothioamide
CID 107107719
3-methyl-2-(2-phenylethylamino)benzenecarbothioamide
CID 107107742
2-(2-carbamothioyl-6-methylanilino)-N-methylacetamide
CID 107107850
3-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide
CID 106418030
3-amino-N-[(6-methyl-2-pyridinyl)methyl]-3-sulfanylidenepropanamide
CID 62306669

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide?
The IUPAC name of 3-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide (CID 107108185) is 3-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 3-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide?
The canonical SMILES for 3-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide is Cc1cccc(CNc2c(C)cccc2C(N)=S)n1.
What is the InChIKey of 3-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide?
The InChIKey is HUMYLJDPDMNJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-10-5-3-8-13(15(16)19)14(10)17-9-12-7-4-6-11(2)18-12/h3-8,17H,9H2,1-2H3,(H2,16,19).
What are the key properties of 3-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide?
3-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 3-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 107108185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).