6-[1-(3-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide

C15H16ClN3S — CID 64594303

IUPAC6-[1-(3-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide
SMILESCC(c1cccc(Cl)c1)N(C)c1cccc(C(N)=S)n1
InChIInChI=1S/C15H16ClN3S/c1-10(11-5-3-6-12(16)9-11)19(2)14-8-4-7-13(18-14)15(17)20/h3-10H,1-2H3,(H2,17,20)
InChIKeySARWOKBDUKSMJP-UHFFFAOYSA-N
MW305.83 g/mol
LogP3.57
Rot. Bonds4

About 6-[1-(3-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide

6-[1-(3-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide (PubChem CID 64594303) has the molecular formula C15H16ClN3S and a molecular weight of 305.83 g/mol. Its IUPAC name is 6-[1-(3-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide.

Molecular Properties

Compound Name6-[1-(3-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide
PubChem CID64594303
Molecular FormulaC15H16ClN3S
Molecular Weight305.83 g/mol
Exact Mass305.08
IUPAC Name6-[1-(3-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide
SMILESCC(c1cccc(Cl)c1)N(C)c1cccc(C(N)=S)n1
InChIInChI=1S/C15H16ClN3S/c1-10(11-5-3-6-12(16)9-11)19(2)14-8-4-7-13(18-14)15(17)20/h3-10H,1-2H3,(H2,17,20)
InChIKeySARWOKBDUKSMJP-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

6-(aminomethyl)-5-chloro-N-[1-(3-chlorophenyl)ethyl]-N-methylpyridin-2-amine
CID 62984551
1-[1-(3-chlorophenyl)ethyl]-1-methylthiourea
CID 62979523
6-chloro-4-N-[1-(3-chlorophenyl)ethyl]-4-N-methylpyrimidine-2,4-diamine
CID 47283103
6-[1-methoxypropan-2-yl(methyl)amino]pyridine-2-carbothioamide
CID 64589442
6-[1-(4-chlorophenyl)ethyl-methylamino]pyridine-2-carboximidamide
CID 64594775
2-[1-(3-chlorophenyl)ethyl-methylamino]-4-methylbenzenecarbothioamide
CID 63520669
4-N-[1-(3-chlorophenyl)ethyl]-6-hydrazinyl-4-N-methylpyrimidine-2,4-diamine
CID 80919266
4-bromo-2-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarbothioamide
CID 114903180
5-amino-6-[1-(3-chlorophenyl)ethyl-methylamino]pyridine-2-carboxamide
CID 114406497
5-[1-(3-chlorophenyl)ethyl-methylamino]-N'-hydroxypyridine-2-carboximidamide
CID 136990635
6-[(4-chlorophenyl)methyl-methylamino]pyridine-2-carbothioamide
CID 64589054
4-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]benzenecarbothioamide
CID 62980580

Frequently Asked Questions

What is the IUPAC name of 6-[1-(3-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide?
The IUPAC name of 6-[1-(3-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide (CID 64594303) is 6-[1-(3-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide.
What is the SMILES notation for 6-[1-(3-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide?
The canonical SMILES for 6-[1-(3-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide is CC(c1cccc(Cl)c1)N(C)c1cccc(C(N)=S)n1.
What is the InChIKey of 6-[1-(3-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide?
The InChIKey is SARWOKBDUKSMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3S/c1-10(11-5-3-6-12(16)9-11)19(2)14-8-4-7-13(18-14)15(17)20/h3-10H,1-2H3,(H2,17,20).
What are the key properties of 6-[1-(3-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide?
6-[1-(3-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 6-[1-(3-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide is sourced from PubChem (CID 64594303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).