2-(4-chloro-2-iodoanilino)pyridine-3-carbothioamide

C12H9ClIN3S — CID 107635581

IUPAC2-(4-chloro-2-iodoanilino)pyridine-3-carbothioamide
SMILESNC(=S)c1cccnc1Nc1ccc(Cl)cc1I
InChIInChI=1S/C12H9ClIN3S/c13-7-3-4-10(9(14)6-7)17-12-8(11(15)18)2-1-5-16-12/h1-6H,(H2,15,18)(H,16,17)
InChIKeyCYNLFWYPHXXIJG-UHFFFAOYSA-N
MW389.65 g/mol
LogP3.72
Rot. Bonds3

About 2-(4-chloro-2-iodoanilino)pyridine-3-carbothioamide

2-(4-chloro-2-iodoanilino)pyridine-3-carbothioamide (PubChem CID 107635581) has the molecular formula C12H9ClIN3S and a molecular weight of 389.65 g/mol. Its IUPAC name is 2-(4-chloro-2-iodoanilino)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(4-chloro-2-iodoanilino)pyridine-3-carbothioamide
PubChem CID107635581
Molecular FormulaC12H9ClIN3S
Molecular Weight389.65 g/mol
Exact Mass388.93
IUPAC Name2-(4-chloro-2-iodoanilino)pyridine-3-carbothioamide
SMILESNC(=S)c1cccnc1Nc1ccc(Cl)cc1I
InChIInChI=1S/C12H9ClIN3S/c13-7-3-4-10(9(14)6-7)17-12-8(11(15)18)2-1-5-16-12/h1-6H,(H2,15,18)(H,16,17)
InChIKeyCYNLFWYPHXXIJG-UHFFFAOYSA-N
XLogP3.72
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.65
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-2-fluoroanilino)pyridine-3-carbothioamide
CID 43438549
2-(4-chloro-2-methylanilino)pyridine-3-carboxamide
CID 901918
2-(5-chloro-2-fluoroanilino)pyridine-3-carboxamide
CID 165177944
4-(4-chloro-2-iodoanilino)pyridine-2-carbothioamide
CID 107635626
5-chloro-2-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide
CID 79044071
2-(3-iodo-4-methylanilino)pyridine-3-carbothioamide
CID 114257497
3-[(4-chloro-2-iodophenyl)sulfamoyl]pyridine-2-carbothioamide
CID 107626085
2-bromo-4-(4-chloro-2-iodoanilino)-3-fluorobenzenecarbothioamide
CID 107635624
2-(2-bromo-5-fluoroanilino)pyridine-3-carbothioamide
CID 107635647
4-(4-chloro-2-iodoanilino)-3,5-difluorobenzenecarbothioamide
CID 107635599
3-(5-chloro-2-fluoroanilino)pyridazine-4-carbothioamide
CID 80512072
2-(2,4-dibromo-5-methoxyanilino)pyridine-3-carbothioamide
CID 103414374

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-iodoanilino)pyridine-3-carbothioamide?
The IUPAC name of 2-(4-chloro-2-iodoanilino)pyridine-3-carbothioamide (CID 107635581) is 2-(4-chloro-2-iodoanilino)pyridine-3-carbothioamide.
What is the SMILES notation for 2-(4-chloro-2-iodoanilino)pyridine-3-carbothioamide?
The canonical SMILES for 2-(4-chloro-2-iodoanilino)pyridine-3-carbothioamide is NC(=S)c1cccnc1Nc1ccc(Cl)cc1I.
What is the InChIKey of 2-(4-chloro-2-iodoanilino)pyridine-3-carbothioamide?
The InChIKey is CYNLFWYPHXXIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClIN3S/c13-7-3-4-10(9(14)6-7)17-12-8(11(15)18)2-1-5-16-12/h1-6H,(H2,15,18)(H,16,17).
What are the key properties of 2-(4-chloro-2-iodoanilino)pyridine-3-carbothioamide?
2-(4-chloro-2-iodoanilino)pyridine-3-carbothioamide has a molecular weight of 389.65 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-iodoanilino)pyridine-3-carbothioamide is sourced from PubChem (CID 107635581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).