5-[1-(2-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide

C15H16ClN3S — CID 115488566

IUPAC5-[1-(2-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide
SMILESCC(c1ccccc1Cl)N(C)c1ccc(C(N)=S)nc1
InChIInChI=1S/C15H16ClN3S/c1-10(12-5-3-4-6-13(12)16)19(2)11-7-8-14(15(17)20)18-9-11/h3-10H,1-2H3,(H2,17,20)
InChIKeyRLHXPDLQZXYRGS-UHFFFAOYSA-N
MW305.83 g/mol
LogP3.57
Rot. Bonds4

About 5-[1-(2-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide

5-[1-(2-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide (PubChem CID 115488566) has the molecular formula C15H16ClN3S and a molecular weight of 305.83 g/mol. Its IUPAC name is 5-[1-(2-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-[1-(2-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide
PubChem CID115488566
Molecular FormulaC15H16ClN3S
Molecular Weight305.83 g/mol
Exact Mass305.08
IUPAC Name5-[1-(2-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide
SMILESCC(c1ccccc1Cl)N(C)c1ccc(C(N)=S)nc1
InChIInChI=1S/C15H16ClN3S/c1-10(12-5-3-4-6-13(12)16)19(2)11-7-8-14(15(17)20)18-9-11/h3-10H,1-2H3,(H2,17,20)
InChIKeyRLHXPDLQZXYRGS-UHFFFAOYSA-N
XLogP3.57
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 53.57
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

4-[1-(2-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide
CID 62984337
6-[(1R)-1-aminoethyl]-N-[1-(2-chlorophenyl)ethyl]-N-methylpyridin-3-amine
CID 83122536
4-[1-(2-chlorophenyl)ethyl-methylamino]-2-methylbenzenecarbothioamide
CID 81269946
2-[1-(2-chlorophenyl)ethyl-methylamino]-5-fluorobenzenecarbothioamide
CID 63673566
2-bromo-6-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide
CID 114882370
4-[(1R)-1-aminoethyl]-N-[1-(2-chlorophenyl)ethyl]-N-methylaniline
CID 78935522
4-[(1S)-1-aminoethyl]-N-[1-(2-chlorophenyl)ethyl]-N-methylaniline
CID 63369336
5-bromo-2-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide
CID 114891742
2-[1-(2-chlorophenyl)ethyl-methylamino]-6-methylpyridine-4-carbothioamide
CID 114767632
5-[1-(3-chlorophenyl)ethyl-methylamino]-N'-hydroxypyridine-2-carboximidamide
CID 136990635
5-(N,4-dimethylanilino)pyridine-2-carbothioamide
CID 115488502
5-bromo-N-[1-(2-chlorophenyl)ethyl]-N-methylpyridin-3-amine
CID 104531747

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide?
The IUPAC name of 5-[1-(2-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide (CID 115488566) is 5-[1-(2-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide.
What is the SMILES notation for 5-[1-(2-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide?
The canonical SMILES for 5-[1-(2-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide is CC(c1ccccc1Cl)N(C)c1ccc(C(N)=S)nc1.
What is the InChIKey of 5-[1-(2-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide?
The InChIKey is RLHXPDLQZXYRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3S/c1-10(12-5-3-4-6-13(12)16)19(2)11-7-8-14(15(17)20)18-9-11/h3-10H,1-2H3,(H2,17,20).
What are the key properties of 5-[1-(2-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide?
5-[1-(2-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide has a molecular weight of 305.83 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide is sourced from PubChem (CID 115488566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).