4-(2-iodoanilino)-2,6-dimethylpyridine-3-carbothioamide

C14H14IN3S — CID 81054817

IUPAC4-(2-iodoanilino)-2,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(Nc2ccccc2I)c(C(N)=S)c(C)n1
InChIInChI=1S/C14H14IN3S/c1-8-7-12(13(14(16)19)9(2)17-8)18-11-6-4-3-5-10(11)15/h3-7H,1-2H3,(H2,16,19)(H,17,18)
InChIKeyCXCZSBONHVBSNQ-UHFFFAOYSA-N
MW383.26 g/mol
LogP3.68
Rot. Bonds3

About 4-(2-iodoanilino)-2,6-dimethylpyridine-3-carbothioamide

4-(2-iodoanilino)-2,6-dimethylpyridine-3-carbothioamide (PubChem CID 81054817) has the molecular formula C14H14IN3S and a molecular weight of 383.26 g/mol. Its IUPAC name is 4-(2-iodoanilino)-2,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name4-(2-iodoanilino)-2,6-dimethylpyridine-3-carbothioamide
PubChem CID81054817
Molecular FormulaC14H14IN3S
Molecular Weight383.26 g/mol
Exact Mass383.00
IUPAC Name4-(2-iodoanilino)-2,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(Nc2ccccc2I)c(C(N)=S)c(C)n1
InChIInChI=1S/C14H14IN3S/c1-8-7-12(13(14(16)19)9(2)17-8)18-11-6-4-3-5-10(11)15/h3-7H,1-2H3,(H2,16,19)(H,17,18)
InChIKeyCXCZSBONHVBSNQ-UHFFFAOYSA-N
XLogP3.68
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.26
LogP ≤ 53.68
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-iodoanilino)-2,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 4-(2-iodoanilino)-2,6-dimethylpyridine-3-carbothioamide (CID 81054817) is 4-(2-iodoanilino)-2,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 4-(2-iodoanilino)-2,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 4-(2-iodoanilino)-2,6-dimethylpyridine-3-carbothioamide is Cc1cc(Nc2ccccc2I)c(C(N)=S)c(C)n1.
What is the InChIKey of 4-(2-iodoanilino)-2,6-dimethylpyridine-3-carbothioamide?
The InChIKey is CXCZSBONHVBSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14IN3S/c1-8-7-12(13(14(16)19)9(2)17-8)18-11-6-4-3-5-10(11)15/h3-7H,1-2H3,(H2,16,19)(H,17,18).
What are the key properties of 4-(2-iodoanilino)-2,6-dimethylpyridine-3-carbothioamide?
4-(2-iodoanilino)-2,6-dimethylpyridine-3-carbothioamide has a molecular weight of 383.26 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-iodoanilino)-2,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 81054817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).