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

C12H9BrIN3S — CID 114262123

IUPAC2-(3-bromo-4-iodoanilino)pyridine-4-carbothioamide
SMILESNC(=S)c1ccnc(Nc2ccc(I)c(Br)c2)c1
InChIInChI=1S/C12H9BrIN3S/c13-9-6-8(1-2-10(9)14)17-11-5-7(12(15)18)3-4-16-11/h1-6H,(H2,15,18)(H,16,17)
InChIKeyWVDHVXWQBICHGK-UHFFFAOYSA-N
MW434.10 g/mol
LogP3.83
Rot. Bonds3

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

2-(3-bromo-4-iodoanilino)pyridine-4-carbothioamide (PubChem CID 114262123) has the molecular formula C12H9BrIN3S and a molecular weight of 434.10 g/mol. Its IUPAC name is 2-(3-bromo-4-iodoanilino)pyridine-4-carbothioamide.

Molecular Properties

Compound Name2-(3-bromo-4-iodoanilino)pyridine-4-carbothioamide
PubChem CID114262123
Molecular FormulaC12H9BrIN3S
Molecular Weight434.10 g/mol
Exact Mass432.87
IUPAC Name2-(3-bromo-4-iodoanilino)pyridine-4-carbothioamide
SMILESNC(=S)c1ccnc(Nc2ccc(I)c(Br)c2)c1
InChIInChI=1S/C12H9BrIN3S/c13-9-6-8(1-2-10(9)14)17-11-5-7(12(15)18)3-4-16-11/h1-6H,(H2,15,18)(H,16,17)
InChIKeyWVDHVXWQBICHGK-UHFFFAOYSA-N
XLogP3.83
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.10
LogP ≤ 53.83
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-fluoroanilino)pyridine-4-carbothioamide
CID 65437746
2-(3-bromoanilino)pyridine-4-carbothioamide
CID 24708483
2-(3-bromo-4-iodoanilino)pyridine-4-carbonitrile
CID 114262113
2-[4-(dimethylamino)anilino]pyridine-4-carbothioamide
CID 43617135
2-(3-butan-2-yloxyanilino)pyridine-4-carbothioamide
CID 62327209
methyl 2-(3-bromo-4-fluoroanilino)pyridine-4-carboxylate
CID 114075085
5-(3-bromo-4-iodoanilino)pyrazine-2-carboxylic acid
CID 114262227
2-[4-bromo-3-(trifluoromethyl)anilino]pyridine-4-carboxylic acid
CID 64855140
2-(1,2-oxazol-3-ylmethylamino)pyridine-4-carbothioamide
CID 81177193
N-(2-bromophenyl)-2-(3-cyanoanilino)pyridine-4-carboxamide
CID 109178790
2-(2-methoxypropylamino)pyridine-4-carbothioamide
CID 102698285
2-[(6-bromonaphthalen-2-yl)amino]pyridine-4-carboxylic acid
CID 81266781

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-iodoanilino)pyridine-4-carbothioamide?
The IUPAC name of 2-(3-bromo-4-iodoanilino)pyridine-4-carbothioamide (CID 114262123) is 2-(3-bromo-4-iodoanilino)pyridine-4-carbothioamide.
What is the SMILES notation for 2-(3-bromo-4-iodoanilino)pyridine-4-carbothioamide?
The canonical SMILES for 2-(3-bromo-4-iodoanilino)pyridine-4-carbothioamide is NC(=S)c1ccnc(Nc2ccc(I)c(Br)c2)c1.
What is the InChIKey of 2-(3-bromo-4-iodoanilino)pyridine-4-carbothioamide?
The InChIKey is WVDHVXWQBICHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrIN3S/c13-9-6-8(1-2-10(9)14)17-11-5-7(12(15)18)3-4-16-11/h1-6H,(H2,15,18)(H,16,17).
What are the key properties of 2-(3-bromo-4-iodoanilino)pyridine-4-carbothioamide?
2-(3-bromo-4-iodoanilino)pyridine-4-carbothioamide has a molecular weight of 434.10 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-iodoanilino)pyridine-4-carbothioamide is sourced from PubChem (CID 114262123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).