3-[methyl-[2-(2-oxo-1-pyridinyl)ethyl]amino]benzenecarbothioamide

C15H17N3OS — CID 82897494

IUPAC3-[methyl-[2-(2-oxo-1-pyridinyl)ethyl]amino]benzenecarbothioamide
SMILESCN(CCn1ccccc1=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C15H17N3OS/c1-17(9-10-18-8-3-2-7-14(18)19)13-6-4-5-12(11-13)15(16)20/h2-8,11H,9-10H2,1H3,(H2,16,20)
InChIKeyYBOUYJOUVQMJJH-UHFFFAOYSA-N
MW287.39 g/mol
LogP1.62
Rot. Bonds5

About 3-[methyl-[2-(2-oxo-1-pyridinyl)ethyl]amino]benzenecarbothioamide

3-[methyl-[2-(2-oxo-1-pyridinyl)ethyl]amino]benzenecarbothioamide (PubChem CID 82897494) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 3-[methyl-[2-(2-oxo-1-pyridinyl)ethyl]amino]benzenecarbothioamide.

Molecular Properties

Compound Name3-[methyl-[2-(2-oxo-1-pyridinyl)ethyl]amino]benzenecarbothioamide
PubChem CID82897494
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name3-[methyl-[2-(2-oxo-1-pyridinyl)ethyl]amino]benzenecarbothioamide
SMILESCN(CCn1ccccc1=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C15H17N3OS/c1-17(9-10-18-8-3-2-7-14(18)19)13-6-4-5-12(11-13)15(16)20/h2-8,11H,9-10H2,1H3,(H2,16,20)
InChIKeyYBOUYJOUVQMJJH-UHFFFAOYSA-N
XLogP1.62
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-[2-(2-oxo-1-pyridinyl)ethyl]amino]ethanethioamide
CID 82897140
3-[methyl-[2-(1-methylpiperidin-2-yl)ethyl]amino]benzenecarbothioamide
CID 107912225
3-[methyl(2-methylbutyl)amino]benzenecarbothioamide
CID 62970564
3-[methyl-[(2-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62971238
3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]benzenecarbothioamide
CID 82865562
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2-oxo-1-pyridinyl)propanamide
CID 43290807
3-amino-4-[methyl-[2-(2-oxo-1-pyridinyl)ethyl]amino]benzoic acid
CID 82898997
2-(2-oxo-1-pyridinyl)ethanethioamide
CID 4913354
3-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 55139827
3-[(3-bromophenyl)methyl-methylamino]benzenecarbothioamide
CID 62971074
N-(3-carbamothioylphenyl)-N-methylbenzamide
CID 62969755
1-[2-[[4-(aminomethyl)phenyl]methyl-methylamino]ethyl]pyridin-2-one
CID 82896599

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-(2-oxo-1-pyridinyl)ethyl]amino]benzenecarbothioamide?
The IUPAC name of 3-[methyl-[2-(2-oxo-1-pyridinyl)ethyl]amino]benzenecarbothioamide (CID 82897494) is 3-[methyl-[2-(2-oxo-1-pyridinyl)ethyl]amino]benzenecarbothioamide.
What is the SMILES notation for 3-[methyl-[2-(2-oxo-1-pyridinyl)ethyl]amino]benzenecarbothioamide?
The canonical SMILES for 3-[methyl-[2-(2-oxo-1-pyridinyl)ethyl]amino]benzenecarbothioamide is CN(CCn1ccccc1=O)c1cccc(C(N)=S)c1.
What is the InChIKey of 3-[methyl-[2-(2-oxo-1-pyridinyl)ethyl]amino]benzenecarbothioamide?
The InChIKey is YBOUYJOUVQMJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-17(9-10-18-8-3-2-7-14(18)19)13-6-4-5-12(11-13)15(16)20/h2-8,11H,9-10H2,1H3,(H2,16,20).
What are the key properties of 3-[methyl-[2-(2-oxo-1-pyridinyl)ethyl]amino]benzenecarbothioamide?
3-[methyl-[2-(2-oxo-1-pyridinyl)ethyl]amino]benzenecarbothioamide has a molecular weight of 287.39 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-(2-oxo-1-pyridinyl)ethyl]amino]benzenecarbothioamide is sourced from PubChem (CID 82897494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).