5-chloro-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide

C15H16ClN3S — CID 62492674

IUPAC5-chloro-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide
SMILESCN(CCc1ccncc1)c1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C15H16ClN3S/c1-19(9-6-11-4-7-18-8-5-11)14-3-2-12(16)10-13(14)15(17)20/h2-5,7-8,10H,6,9H2,1H3,(H2,17,20)
InChIKeyABMKCISBTSXTRX-UHFFFAOYSA-N
MW305.83 g/mol
LogP3.05
Rot. Bonds5

About 5-chloro-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide

5-chloro-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide (PubChem CID 62492674) has the molecular formula C15H16ClN3S and a molecular weight of 305.83 g/mol. Its IUPAC name is 5-chloro-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide
PubChem CID62492674
Molecular FormulaC15H16ClN3S
Molecular Weight305.83 g/mol
Exact Mass305.08
IUPAC Name5-chloro-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide
SMILESCN(CCc1ccncc1)c1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C15H16ClN3S/c1-19(9-6-11-4-7-18-8-5-11)14-3-2-12(16)10-13(14)15(17)20/h2-5,7-8,10H,6,9H2,1H3,(H2,17,20)
InChIKeyABMKCISBTSXTRX-UHFFFAOYSA-N
XLogP3.05
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide
CID 107928594
5-chloro-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarboximidamide
CID 62493585
5-chloro-2-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 62494542
4-[2-(4-chlorophenyl)ethyl-methylamino]pyridine-3-carboxamide
CID 133471121
4-chloro-2-[methyl(2-pyridin-4-ylethyl)amino]benzoic acid
CID 63083019
5-chloro-2-[2-hydroxypropyl(methyl)amino]benzenecarbothioamide
CID 62493541
5-chloro-2-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
CID 81056708
5-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 63518374
2-(bromomethyl)-5-chloro-N-methyl-N-(2-pyridin-4-ylethyl)aniline
CID 107080718
5-bromo-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide
CID 114891869
2-[(4-bromophenyl)methyl-methylamino]-5-chlorobenzenecarbothioamide
CID 63518893
4-chloro-2-[methyl(2-pyridin-4-ylethyl)amino]benzaldehyde
CID 114844001

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide?
The IUPAC name of 5-chloro-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide (CID 62492674) is 5-chloro-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide is CN(CCc1ccncc1)c1ccc(Cl)cc1C(N)=S.
What is the InChIKey of 5-chloro-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide?
The InChIKey is ABMKCISBTSXTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3S/c1-19(9-6-11-4-7-18-8-5-11)14-3-2-12(16)10-13(14)15(17)20/h2-5,7-8,10H,6,9H2,1H3,(H2,17,20).
What are the key properties of 5-chloro-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide?
5-chloro-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide has a molecular weight of 305.83 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 62492674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).