4-[1-(2-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide

C15H16ClN3S — CID 62984337

IUPAC4-[1-(2-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide
SMILESCC(c1ccccc1Cl)N(C)c1ccnc(C(N)=S)c1
InChIInChI=1S/C15H16ClN3S/c1-10(12-5-3-4-6-13(12)16)19(2)11-7-8-18-14(9-11)15(17)20/h3-10H,1-2H3,(H2,17,20)
InChIKeyQKZRWSHYGRFGDI-UHFFFAOYSA-N
MW305.83 g/mol
LogP3.57
Rot. Bonds4

About 4-[1-(2-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide

4-[1-(2-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide (PubChem CID 62984337) has the molecular formula C15H16ClN3S and a molecular weight of 305.83 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[1-(2-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide
PubChem CID62984337
Molecular FormulaC15H16ClN3S
Molecular Weight305.83 g/mol
Exact Mass305.08
IUPAC Name4-[1-(2-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide
SMILESCC(c1ccccc1Cl)N(C)c1ccnc(C(N)=S)c1
InChIInChI=1S/C15H16ClN3S/c1-10(12-5-3-4-6-13(12)16)19(2)11-7-8-18-14(9-11)15(17)20/h3-10H,1-2H3,(H2,17,20)
InChIKeyQKZRWSHYGRFGDI-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-(4-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide
CID 62983627
5-[1-(2-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide
CID 115488566
4-[1-(2-chlorophenyl)ethyl-methylamino]-2-methylbenzenecarbothioamide
CID 81269946
4-[1-methoxypropan-2-yl(methyl)amino]pyridine-2-carbothioamide
CID 62927129
2-[1-(2-chlorophenyl)ethyl-methylamino]-6-methylpyridine-4-carbothioamide
CID 114767632
2-[1-(2-chlorophenyl)ethyl-methylamino]-5-fluorobenzenecarbothioamide
CID 63673566
5-bromo-2-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide
CID 114891742
4-N-[1-(2-chlorophenyl)ethyl]-4-N-methylpyrimidine-2,4-diamine
CID 80824315
2-amino-5-[1-(2-chlorophenyl)ethyl-methylamino]benzoic acid
CID 62979439
6-[(1R)-1-aminoethyl]-N-[1-(2-chlorophenyl)ethyl]-N-methylpyridin-3-amine
CID 83122536
4-N-[1-(2-chlorophenyl)ethyl]-2-ethoxy-4-N-methylbenzene-1,4-diamine
CID 63677772
4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]pyridine-2-carbothioamide
CID 62925226

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide?
The IUPAC name of 4-[1-(2-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide (CID 62984337) is 4-[1-(2-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[1-(2-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide?
The canonical SMILES for 4-[1-(2-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide is CC(c1ccccc1Cl)N(C)c1ccnc(C(N)=S)c1.
What is the InChIKey of 4-[1-(2-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide?
The InChIKey is QKZRWSHYGRFGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3S/c1-10(12-5-3-4-6-13(12)16)19(2)11-7-8-18-14(9-11)15(17)20/h3-10H,1-2H3,(H2,17,20).
What are the key properties of 4-[1-(2-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide?
4-[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 4-[1-(2-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide is sourced from PubChem (CID 62984337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).