3-[2-(2,4-dichlorophenyl)ethylamino]pyridine-4-carbothioamide

C14H13Cl2N3S — CID 114288128

IUPAC3-[2-(2,4-dichlorophenyl)ethylamino]pyridine-4-carbothioamide
SMILESNC(=S)c1ccncc1NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H13Cl2N3S/c15-10-2-1-9(12(16)7-10)3-6-19-13-8-18-5-4-11(13)14(17)20/h1-2,4-5,7-8,19H,3,6H2,(H2,17,20)
InChIKeyYHPHUMJIZVUWAF-UHFFFAOYSA-N
MW326.25 g/mol
LogP3.68
Rot. Bonds5

About 3-[2-(2,4-dichlorophenyl)ethylamino]pyridine-4-carbothioamide

3-[2-(2,4-dichlorophenyl)ethylamino]pyridine-4-carbothioamide (PubChem CID 114288128) has the molecular formula C14H13Cl2N3S and a molecular weight of 326.25 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)ethylamino]pyridine-4-carbothioamide.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenyl)ethylamino]pyridine-4-carbothioamide
PubChem CID114288128
Molecular FormulaC14H13Cl2N3S
Molecular Weight326.25 g/mol
Exact Mass325.02
IUPAC Name3-[2-(2,4-dichlorophenyl)ethylamino]pyridine-4-carbothioamide
SMILESNC(=S)c1ccncc1NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H13Cl2N3S/c15-10-2-1-9(12(16)7-10)3-6-19-13-8-18-5-4-11(13)14(17)20/h1-2,4-5,7-8,19H,3,6H2,(H2,17,20)
InChIKeyYHPHUMJIZVUWAF-UHFFFAOYSA-N
XLogP3.68
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dichloroanilino)pyridine-4-carbothioamide
CID 114288050
3-(2-fluoroethylamino)pyridine-4-carbothioamide
CID 130504428
3-(3-sulfamoylpropylamino)pyridine-4-carbothioamide
CID 114288424
3-[2-(methanesulfonamido)ethylamino]pyridine-4-carbothioamide
CID 114288202
3-[2-[methyl(propan-2-yl)amino]ethylamino]pyridine-4-carbothioamide
CID 114288483
3-chloropyridine-4-carbothioamide
CID 82668449
3-(3-pyrrolidin-1-ylpropylamino)pyridine-4-carbothioamide
CID 114288517
5-amino-2-[2-(2,4-dichlorophenyl)ethylamino]benzoic acid
CID 60988922
3-(2-chloro-4,6-difluoroanilino)pyridine-4-carbothioamide
CID 83087296
N-[2-(2,4-dichlorophenyl)ethyl]-2-pyridin-4-ylethanamine
CID 60649518
1-[2-(2,4-dichlorophenyl)ethyl]-3-isoquinolin-5-ylurea
CID 10406200
6-chloro-N-[2-(2,4-dichlorophenyl)ethyl]pyrazin-2-amine
CID 47370335

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenyl)ethylamino]pyridine-4-carbothioamide?
The IUPAC name of 3-[2-(2,4-dichlorophenyl)ethylamino]pyridine-4-carbothioamide (CID 114288128) is 3-[2-(2,4-dichlorophenyl)ethylamino]pyridine-4-carbothioamide.
What is the SMILES notation for 3-[2-(2,4-dichlorophenyl)ethylamino]pyridine-4-carbothioamide?
The canonical SMILES for 3-[2-(2,4-dichlorophenyl)ethylamino]pyridine-4-carbothioamide is NC(=S)c1ccncc1NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[2-(2,4-dichlorophenyl)ethylamino]pyridine-4-carbothioamide?
The InChIKey is YHPHUMJIZVUWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3S/c15-10-2-1-9(12(16)7-10)3-6-19-13-8-18-5-4-11(13)14(17)20/h1-2,4-5,7-8,19H,3,6H2,(H2,17,20).
What are the key properties of 3-[2-(2,4-dichlorophenyl)ethylamino]pyridine-4-carbothioamide?
3-[2-(2,4-dichlorophenyl)ethylamino]pyridine-4-carbothioamide has a molecular weight of 326.25 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorophenyl)ethylamino]pyridine-4-carbothioamide is sourced from PubChem (CID 114288128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).