2-[methyl-[(5-methyl-3-pyridinyl)methyl]amino]benzenecarbothioamide

C15H17N3S — CID 102881207

IUPAC2-[methyl-[(5-methyl-3-pyridinyl)methyl]amino]benzenecarbothioamide
SMILESCc1cncc(CN(C)c2ccccc2C(N)=S)c1
InChIInChI=1S/C15H17N3S/c1-11-7-12(9-17-8-11)10-18(2)14-6-4-3-5-13(14)15(16)19/h3-9H,10H2,1-2H3,(H2,16,19)
InChIKeyBADJCCPFPIYENG-UHFFFAOYSA-N
MW271.39 g/mol
LogP2.66
Rot. Bonds4

About 2-[methyl-[(5-methyl-3-pyridinyl)methyl]amino]benzenecarbothioamide

2-[methyl-[(5-methyl-3-pyridinyl)methyl]amino]benzenecarbothioamide (PubChem CID 102881207) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 2-[methyl-[(5-methyl-3-pyridinyl)methyl]amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-[methyl-[(5-methyl-3-pyridinyl)methyl]amino]benzenecarbothioamide
PubChem CID102881207
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name2-[methyl-[(5-methyl-3-pyridinyl)methyl]amino]benzenecarbothioamide
SMILESCc1cncc(CN(C)c2ccccc2C(N)=S)c1
InChIInChI=1S/C15H17N3S/c1-11-7-12(9-17-8-11)10-18(2)14-6-4-3-5-13(14)15(16)19/h3-9H,10H2,1-2H3,(H2,16,19)
InChIKeyBADJCCPFPIYENG-UHFFFAOYSA-N
XLogP2.66
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[methyl-[(5-methyl-3-pyridinyl)methyl]amino]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

methyl 2-[methyl-[(5-methyl-3-pyridinyl)methyl]amino]benzoate
CID 102878528
5-methyl-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide
CID 107928562
4-methyl-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62301586
2-[(2-chloro-4-methylphenyl)methyl-methylamino]benzenecarbothioamide
CID 106863542
2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide
CID 61420434
4-bromo-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide
CID 114902803
4-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide
CID 63083726
2-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 61417210
1-[(5-methyl-3-pyridinyl)methyl]indole-4-carbothioamide
CID 107919437
4-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
CID 114902862
2-[benzyl(methyl)amino]-4-methoxybenzenecarbothioamide
CID 81306308
N'-hydroxy-2-[methyl-[(5-methyl-3-pyridinyl)methyl]amino]ethanimidamide
CID 102881366

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(5-methyl-3-pyridinyl)methyl]amino]benzenecarbothioamide?
The IUPAC name of 2-[methyl-[(5-methyl-3-pyridinyl)methyl]amino]benzenecarbothioamide (CID 102881207) is 2-[methyl-[(5-methyl-3-pyridinyl)methyl]amino]benzenecarbothioamide.
What is the SMILES notation for 2-[methyl-[(5-methyl-3-pyridinyl)methyl]amino]benzenecarbothioamide?
The canonical SMILES for 2-[methyl-[(5-methyl-3-pyridinyl)methyl]amino]benzenecarbothioamide is Cc1cncc(CN(C)c2ccccc2C(N)=S)c1.
What is the InChIKey of 2-[methyl-[(5-methyl-3-pyridinyl)methyl]amino]benzenecarbothioamide?
The InChIKey is BADJCCPFPIYENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-11-7-12(9-17-8-11)10-18(2)14-6-4-3-5-13(14)15(16)19/h3-9H,10H2,1-2H3,(H2,16,19).
What are the key properties of 2-[methyl-[(5-methyl-3-pyridinyl)methyl]amino]benzenecarbothioamide?
2-[methyl-[(5-methyl-3-pyridinyl)methyl]amino]benzenecarbothioamide has a molecular weight of 271.39 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(5-methyl-3-pyridinyl)methyl]amino]benzenecarbothioamide is sourced from PubChem (CID 102881207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).