N-(5-bromo-2-pyridinyl)-2H-imidazole-2-carbothioamide

C9H7BrN4S — CID 142034862

IUPACN-(5-bromo-2-pyridinyl)-2H-imidazole-2-carbothioamide
SMILESS=C(Nc1ccc(Br)cn1)C1N=CC=N1
InChIInChI=1S/C9H7BrN4S/c10-6-1-2-7(13-5-6)14-9(15)8-11-3-4-12-8/h1-5,8H,(H,13,14,15)
InChIKeyXNRCGFYKHUIWCW-UHFFFAOYSA-N
MW283.15 g/mol
LogP2.06
Rot. Bonds2

About N-(5-bromo-2-pyridinyl)-2H-imidazole-2-carbothioamide

N-(5-bromo-2-pyridinyl)-2H-imidazole-2-carbothioamide (PubChem CID 142034862) has the molecular formula C9H7BrN4S and a molecular weight of 283.15 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2H-imidazole-2-carbothioamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2H-imidazole-2-carbothioamide
PubChem CID142034862
Molecular FormulaC9H7BrN4S
Molecular Weight283.15 g/mol
Exact Mass281.96
IUPAC NameN-(5-bromo-2-pyridinyl)-2H-imidazole-2-carbothioamide
SMILESS=C(Nc1ccc(Br)cn1)C1N=CC=N1
InChIInChI=1S/C9H7BrN4S/c10-6-1-2-7(13-5-6)14-9(15)8-11-3-4-12-8/h1-5,8H,(H,13,14,15)
InChIKeyXNRCGFYKHUIWCW-UHFFFAOYSA-N
XLogP2.06
TPSA49.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.15
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-2-pyridinyl)-3-cyclohexylthiourea
CID 19686352
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1-(5-bromo-2-pyridinyl)-3-(2-fluorophenyl)thiourea
CID 19686328
1-(5-bromo-2-pyridinyl)-3-propylthiourea
CID 17254872
2-acetamido-N-(5-bromo-2-pyridinyl)benzamide
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CID 43114357
1-(5-bromo-2-pyridinyl)-3-prop-1-en-2-ylurea
CID 108910477
2-(4-bromophenyl)-N-(5-bromo-2-pyridinyl)acetamide
CID 29260244
N-(5-bromo-2-pyridinyl)-2-methylpropanamide
CID 14988412
1-(5-bromo-2-pyridinyl)-3-(2-phenylethyl)thiourea
CID 2429552
N-(5-bromo-2-pyridinyl)-2-(oxan-4-yl)acetamide
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CID 2209123

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-2H-imidazole-2-carbothioamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2H-imidazole-2-carbothioamide (CID 142034862) is N-(5-bromo-2-pyridinyl)-2H-imidazole-2-carbothioamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2H-imidazole-2-carbothioamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2H-imidazole-2-carbothioamide is S=C(Nc1ccc(Br)cn1)C1N=CC=N1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-2H-imidazole-2-carbothioamide?
The InChIKey is XNRCGFYKHUIWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN4S/c10-6-1-2-7(13-5-6)14-9(15)8-11-3-4-12-8/h1-5,8H,(H,13,14,15).
What are the key properties of N-(5-bromo-2-pyridinyl)-2H-imidazole-2-carbothioamide?
N-(5-bromo-2-pyridinyl)-2H-imidazole-2-carbothioamide has a molecular weight of 283.15 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-2H-imidazole-2-carbothioamide is sourced from PubChem (CID 142034862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).