2-(3-iodo-4-methylanilino)pyridine-3-carbothioamide

C13H12IN3S — CID 114257497

IUPAC2-(3-iodo-4-methylanilino)pyridine-3-carbothioamide
SMILESCc1ccc(Nc2ncccc2C(N)=S)cc1I
InChIInChI=1S/C13H12IN3S/c1-8-4-5-9(7-11(8)14)17-13-10(12(15)18)3-2-6-16-13/h2-7H,1H3,(H2,15,18)(H,16,17)
InChIKeyBKIJLFQWXFJKEE-UHFFFAOYSA-N
MW369.23 g/mol
LogP3.37
Rot. Bonds3

About 2-(3-iodo-4-methylanilino)pyridine-3-carbothioamide

2-(3-iodo-4-methylanilino)pyridine-3-carbothioamide (PubChem CID 114257497) has the molecular formula C13H12IN3S and a molecular weight of 369.23 g/mol. Its IUPAC name is 2-(3-iodo-4-methylanilino)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(3-iodo-4-methylanilino)pyridine-3-carbothioamide
PubChem CID114257497
Molecular FormulaC13H12IN3S
Molecular Weight369.23 g/mol
Exact Mass368.98
IUPAC Name2-(3-iodo-4-methylanilino)pyridine-3-carbothioamide
SMILESCc1ccc(Nc2ncccc2C(N)=S)cc1I
InChIInChI=1S/C13H12IN3S/c1-8-4-5-9(7-11(8)14)17-13-10(12(15)18)3-2-6-16-13/h2-7H,1H3,(H2,15,18)(H,16,17)
InChIKeyBKIJLFQWXFJKEE-UHFFFAOYSA-N
XLogP3.37
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.23
LogP ≤ 53.37
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-(4-bromo-3-methoxyanilino)pyridine-3-carbothioamide
CID 82867163
2-(4-chloro-2-iodoanilino)pyridine-3-carbothioamide
CID 107635581
2-(4-propoxyanilino)pyridine-3-carbothioamide
CID 62327992
2-[4-(trifluoromethoxy)anilino]pyridine-3-carbothioamide
CID 28514655
3-amino-2-(3-iodo-4-methylanilino)benzamide
CID 114257938
3-[3-(dimethylamino)-4-methylanilino]pyridazine-4-carbothioamide
CID 115377757
2-(5-chloro-2-fluoroanilino)pyridine-3-carbothioamide
CID 43438549
3-(3-iodo-4-methylanilino)pyridine-2-carbonitrile
CID 114257435
2-(4-fluoro-3-methylanilino)pyridine-3-carboxylic acid
CID 62812366
4-[(3-carbamoyl-2-pyridinyl)amino]-2-methoxybenzoic acid
CID 107208966
2-(2,4-dibromo-5-methoxyanilino)pyridine-3-carbothioamide
CID 103414374
2-[(2,2,3,3-tetramethylcyclopropyl)amino]pyridine-3-carbothioamide
CID 79362302

Frequently Asked Questions

What is the IUPAC name of 2-(3-iodo-4-methylanilino)pyridine-3-carbothioamide?
The IUPAC name of 2-(3-iodo-4-methylanilino)pyridine-3-carbothioamide (CID 114257497) is 2-(3-iodo-4-methylanilino)pyridine-3-carbothioamide.
What is the SMILES notation for 2-(3-iodo-4-methylanilino)pyridine-3-carbothioamide?
The canonical SMILES for 2-(3-iodo-4-methylanilino)pyridine-3-carbothioamide is Cc1ccc(Nc2ncccc2C(N)=S)cc1I.
What is the InChIKey of 2-(3-iodo-4-methylanilino)pyridine-3-carbothioamide?
The InChIKey is BKIJLFQWXFJKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12IN3S/c1-8-4-5-9(7-11(8)14)17-13-10(12(15)18)3-2-6-16-13/h2-7H,1H3,(H2,15,18)(H,16,17).
What are the key properties of 2-(3-iodo-4-methylanilino)pyridine-3-carbothioamide?
2-(3-iodo-4-methylanilino)pyridine-3-carbothioamide has a molecular weight of 369.23 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodo-4-methylanilino)pyridine-3-carbothioamide is sourced from PubChem (CID 114257497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).