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

C12H9ClIN3S — CID 107635626

IUPAC4-(4-chloro-2-iodoanilino)pyridine-2-carbothioamide
SMILESNC(=S)c1cc(Nc2ccc(Cl)cc2I)ccn1
InChIInChI=1S/C12H9ClIN3S/c13-7-1-2-10(9(14)5-7)17-8-3-4-16-11(6-8)12(15)18/h1-6H,(H2,15,18)(H,16,17)
InChIKeyUGHQUZHLHKCUAF-UHFFFAOYSA-N
MW389.65 g/mol
LogP3.72
Rot. Bonds3

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

4-(4-chloro-2-iodoanilino)pyridine-2-carbothioamide (PubChem CID 107635626) has the molecular formula C12H9ClIN3S and a molecular weight of 389.65 g/mol. Its IUPAC name is 4-(4-chloro-2-iodoanilino)pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-(4-chloro-2-iodoanilino)pyridine-2-carbothioamide
PubChem CID107635626
Molecular FormulaC12H9ClIN3S
Molecular Weight389.65 g/mol
Exact Mass388.93
IUPAC Name4-(4-chloro-2-iodoanilino)pyridine-2-carbothioamide
SMILESNC(=S)c1cc(Nc2ccc(Cl)cc2I)ccn1
InChIInChI=1S/C12H9ClIN3S/c13-7-1-2-10(9(14)5-7)17-8-3-4-16-11(6-8)12(15)18/h1-6H,(H2,15,18)(H,16,17)
InChIKeyUGHQUZHLHKCUAF-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-chloro-N-(4-chloro-2-iodophenyl)pyridin-4-amine
CID 107637140
4-(2,4,5-trichloroanilino)pyridine-2-carbothioamide
CID 63519381
4-[2-chloro-4-(trifluoromethyl)anilino]pyridine-2-carbothioamide
CID 63669304
2-(4-chloro-2-iodoanilino)pyridine-3-carbothioamide
CID 107635581
2-amino-5-(4-chloro-2-iodoanilino)benzamide
CID 107637821
4-(4-chloro-2-methoxy-5-methylanilino)pyridine-2-carbothioamide
CID 62924493
4-(methylamino)pyridine-2-carbothioamide
CID 62926395
4-(4-propan-2-ylanilino)pyridine-2-carbothioamide
CID 55157612
4-(4-chloro-2-iodoanilino)-3,5-difluorobenzenecarbothioamide
CID 107635599
4-(5-bromo-4-fluoro-2-methylanilino)pyridine-2-carbothioamide
CID 107592479
4-(thiophen-3-ylamino)pyridine-2-carbothioamide
CID 66356058
4-[2-(difluoromethylsulfanyl)anilino]pyridine-2-carbothioamide
CID 62926401

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-iodoanilino)pyridine-2-carbothioamide?
The IUPAC name of 4-(4-chloro-2-iodoanilino)pyridine-2-carbothioamide (CID 107635626) is 4-(4-chloro-2-iodoanilino)pyridine-2-carbothioamide.
What is the SMILES notation for 4-(4-chloro-2-iodoanilino)pyridine-2-carbothioamide?
The canonical SMILES for 4-(4-chloro-2-iodoanilino)pyridine-2-carbothioamide is NC(=S)c1cc(Nc2ccc(Cl)cc2I)ccn1.
What is the InChIKey of 4-(4-chloro-2-iodoanilino)pyridine-2-carbothioamide?
The InChIKey is UGHQUZHLHKCUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClIN3S/c13-7-1-2-10(9(14)5-7)17-8-3-4-16-11(6-8)12(15)18/h1-6H,(H2,15,18)(H,16,17).
What are the key properties of 4-(4-chloro-2-iodoanilino)pyridine-2-carbothioamide?
4-(4-chloro-2-iodoanilino)pyridine-2-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 4-(4-chloro-2-iodoanilino)pyridine-2-carbothioamide is sourced from PubChem (CID 107635626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).