6-[(4-chlorophenyl)methyl-methylamino]pyridine-2-carbothioamide

C14H14ClN3S — CID 64589054

IUPAC6-[(4-chlorophenyl)methyl-methylamino]pyridine-2-carbothioamide
SMILESCN(Cc1ccc(Cl)cc1)c1cccc(C(N)=S)n1
InChIInChI=1S/C14H14ClN3S/c1-18(9-10-5-7-11(15)8-6-10)13-4-2-3-12(17-13)14(16)19/h2-8H,9H2,1H3,(H2,16,19)
InChIKeyXQWNHJAWGZDOSV-UHFFFAOYSA-N
MW291.81 g/mol
LogP3.01
Rot. Bonds4

About 6-[(4-chlorophenyl)methyl-methylamino]pyridine-2-carbothioamide

6-[(4-chlorophenyl)methyl-methylamino]pyridine-2-carbothioamide (PubChem CID 64589054) has the molecular formula C14H14ClN3S and a molecular weight of 291.81 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl-methylamino]pyridine-2-carbothioamide.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methyl-methylamino]pyridine-2-carbothioamide
PubChem CID64589054
Molecular FormulaC14H14ClN3S
Molecular Weight291.81 g/mol
Exact Mass291.06
IUPAC Name6-[(4-chlorophenyl)methyl-methylamino]pyridine-2-carbothioamide
SMILESCN(Cc1ccc(Cl)cc1)c1cccc(C(N)=S)n1
InChIInChI=1S/C14H14ClN3S/c1-18(9-10-5-7-11(15)8-6-10)13-4-2-3-12(17-13)14(16)19/h2-8H,9H2,1H3,(H2,16,19)
InChIKeyXQWNHJAWGZDOSV-UHFFFAOYSA-N
XLogP3.01
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.81
LogP ≤ 53.01
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-[(3-fluorophenyl)methyl-methylamino]pyridine-2-carbothioamide
CID 64589215
6-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyridine-2-carbothioamide
CID 64589435
6-(dimethylamino)pyridine-2-carbothioamide
CID 64587455
N-[(4-chlorophenyl)methyl]-6-(ethylaminomethyl)-N-methylpyridin-2-amine
CID 62289425
6-(diethylamino)pyridine-2-carbothioamide
CID 64587426
6-(aminomethyl)-N-[(4-chlorophenyl)methyl]-N-methylpyridazin-3-amine
CID 55054791
6-N-[(4-chlorophenyl)methyl]-6-N-methyl-2-N-propylpyridine-2,6-diamine
CID 80794389
6-[(4-methoxyphenyl)methyl-methylamino]pyridine-2-carboximidamide
CID 64596135
6-[1-(3-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide
CID 64594303
4-[(4-chlorophenyl)methyl-methylamino]-2,6-dimethylpyridine-3-carbothioamide
CID 81060299
6-[benzyl(2-hydroxyethyl)amino]pyridine-2-carbothioamide
CID 64593716
4-N-[(4-chlorophenyl)methyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 113221848

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methyl-methylamino]pyridine-2-carbothioamide?
The IUPAC name of 6-[(4-chlorophenyl)methyl-methylamino]pyridine-2-carbothioamide (CID 64589054) is 6-[(4-chlorophenyl)methyl-methylamino]pyridine-2-carbothioamide.
What is the SMILES notation for 6-[(4-chlorophenyl)methyl-methylamino]pyridine-2-carbothioamide?
The canonical SMILES for 6-[(4-chlorophenyl)methyl-methylamino]pyridine-2-carbothioamide is CN(Cc1ccc(Cl)cc1)c1cccc(C(N)=S)n1.
What is the InChIKey of 6-[(4-chlorophenyl)methyl-methylamino]pyridine-2-carbothioamide?
The InChIKey is XQWNHJAWGZDOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3S/c1-18(9-10-5-7-11(15)8-6-10)13-4-2-3-12(17-13)14(16)19/h2-8H,9H2,1H3,(H2,16,19).
What are the key properties of 6-[(4-chlorophenyl)methyl-methylamino]pyridine-2-carbothioamide?
6-[(4-chlorophenyl)methyl-methylamino]pyridine-2-carbothioamide has a molecular weight of 291.81 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methyl-methylamino]pyridine-2-carbothioamide is sourced from PubChem (CID 64589054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).