2-(2-chloro-4-iodoanilino)-6-methylpyridine-3-carbothioamide

C13H11ClIN3S — CID 107606748

IUPAC2-(2-chloro-4-iodoanilino)-6-methylpyridine-3-carbothioamide
SMILESCc1ccc(C(N)=S)c(Nc2ccc(I)cc2Cl)n1
InChIInChI=1S/C13H11ClIN3S/c1-7-2-4-9(12(16)19)13(17-7)18-11-5-3-8(15)6-10(11)14/h2-6H,1H3,(H2,16,19)(H,17,18)
InChIKeyIUYPVVSEPAMFPC-UHFFFAOYSA-N
MW403.68 g/mol
LogP4.03
Rot. Bonds3

About 2-(2-chloro-4-iodoanilino)-6-methylpyridine-3-carbothioamide

2-(2-chloro-4-iodoanilino)-6-methylpyridine-3-carbothioamide (PubChem CID 107606748) has the molecular formula C13H11ClIN3S and a molecular weight of 403.68 g/mol. Its IUPAC name is 2-(2-chloro-4-iodoanilino)-6-methylpyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(2-chloro-4-iodoanilino)-6-methylpyridine-3-carbothioamide
PubChem CID107606748
Molecular FormulaC13H11ClIN3S
Molecular Weight403.68 g/mol
Exact Mass402.94
IUPAC Name2-(2-chloro-4-iodoanilino)-6-methylpyridine-3-carbothioamide
SMILESCc1ccc(C(N)=S)c(Nc2ccc(I)cc2Cl)n1
InChIInChI=1S/C13H11ClIN3S/c1-7-2-4-9(12(16)19)13(17-7)18-11-5-3-8(15)6-10(11)14/h2-6H,1H3,(H2,16,19)(H,17,18)
InChIKeyIUYPVVSEPAMFPC-UHFFFAOYSA-N
XLogP4.03
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.68
LogP ≤ 54.03
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-(2,3-dichloroanilino)-6-methylpyridine-3-carbothioamide
CID 55224619
4-(2-chloro-4-iodoanilino)-2-fluorobenzenecarbothioamide
CID 107606762
2-(2,3-dimethylanilino)-6-methylpyridine-3-carbothioamide
CID 63519396
3-chloro-4-(2-chloro-4-iodoanilino)benzenecarbothioamide
CID 107606743
2-(2-bromo-6-chloro-4-fluoroanilino)-6-methylpyridine-3-carbothioamide
CID 107612281
2-(4-bromo-3-methylanilino)-6-methylpyridine-3-carbothioamide
CID 55225372
2-(3-bromo-2-methylanilino)-6-methylpyridine-3-carbothioamide
CID 107635463
6-methyl-2-[4-(trifluoromethyl)anilino]pyridine-3-carbothioamide
CID 63519561
2-N-(2-chloro-4-iodophenyl)-6-methylpyridine-2,5-diamine
CID 107606139
6-methyl-2-(quinolin-3-ylamino)pyridine-3-carbothioamide
CID 62783453
6-methyl-2-[3-(trifluoromethyl)anilino]pyridine-3-carbothioamide
CID 63515166
2-(2,6-difluoro-3-methylanilino)-6-methylpyridine-3-carbothioamide
CID 82818032

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-iodoanilino)-6-methylpyridine-3-carbothioamide?
The IUPAC name of 2-(2-chloro-4-iodoanilino)-6-methylpyridine-3-carbothioamide (CID 107606748) is 2-(2-chloro-4-iodoanilino)-6-methylpyridine-3-carbothioamide.
What is the SMILES notation for 2-(2-chloro-4-iodoanilino)-6-methylpyridine-3-carbothioamide?
The canonical SMILES for 2-(2-chloro-4-iodoanilino)-6-methylpyridine-3-carbothioamide is Cc1ccc(C(N)=S)c(Nc2ccc(I)cc2Cl)n1.
What is the InChIKey of 2-(2-chloro-4-iodoanilino)-6-methylpyridine-3-carbothioamide?
The InChIKey is IUYPVVSEPAMFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClIN3S/c1-7-2-4-9(12(16)19)13(17-7)18-11-5-3-8(15)6-10(11)14/h2-6H,1H3,(H2,16,19)(H,17,18).
What are the key properties of 2-(2-chloro-4-iodoanilino)-6-methylpyridine-3-carbothioamide?
2-(2-chloro-4-iodoanilino)-6-methylpyridine-3-carbothioamide has a molecular weight of 403.68 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-iodoanilino)-6-methylpyridine-3-carbothioamide is sourced from PubChem (CID 107606748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).