1-(3-bromo-5-methyl-2-pyridinyl)imidazole-2-carbothioamide

C10H9BrN4S — CID 105368664

IUPAC1-(3-bromo-5-methyl-2-pyridinyl)imidazole-2-carbothioamide
SMILESCc1cnc(-n2ccnc2C(N)=S)c(Br)c1
InChIInChI=1S/C10H9BrN4S/c1-6-4-7(11)9(14-5-6)15-3-2-13-10(15)8(12)16/h2-5H,1H3,(H2,12,16)
InChIKeyYIYMTEJLANQLSX-UHFFFAOYSA-N
MW297.18 g/mol
LogP1.97
Rot. Bonds2

About 1-(3-bromo-5-methyl-2-pyridinyl)imidazole-2-carbothioamide

1-(3-bromo-5-methyl-2-pyridinyl)imidazole-2-carbothioamide (PubChem CID 105368664) has the molecular formula C10H9BrN4S and a molecular weight of 297.18 g/mol. Its IUPAC name is 1-(3-bromo-5-methyl-2-pyridinyl)imidazole-2-carbothioamide.

Molecular Properties

Compound Name1-(3-bromo-5-methyl-2-pyridinyl)imidazole-2-carbothioamide
PubChem CID105368664
Molecular FormulaC10H9BrN4S
Molecular Weight297.18 g/mol
Exact Mass295.97
IUPAC Name1-(3-bromo-5-methyl-2-pyridinyl)imidazole-2-carbothioamide
SMILESCc1cnc(-n2ccnc2C(N)=S)c(Br)c1
InChIInChI=1S/C10H9BrN4S/c1-6-4-7(11)9(14-5-6)15-3-2-13-10(15)8(12)16/h2-5H,1H3,(H2,12,16)
InChIKeyYIYMTEJLANQLSX-UHFFFAOYSA-N
XLogP1.97
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.18
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-bromo-5-methyl-2-pyridinyl)imidazole-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methyl-2-pyridinyl)imidazole-2-carbothioamide?
The IUPAC name of 1-(3-bromo-5-methyl-2-pyridinyl)imidazole-2-carbothioamide (CID 105368664) is 1-(3-bromo-5-methyl-2-pyridinyl)imidazole-2-carbothioamide.
What is the SMILES notation for 1-(3-bromo-5-methyl-2-pyridinyl)imidazole-2-carbothioamide?
The canonical SMILES for 1-(3-bromo-5-methyl-2-pyridinyl)imidazole-2-carbothioamide is Cc1cnc(-n2ccnc2C(N)=S)c(Br)c1.
What is the InChIKey of 1-(3-bromo-5-methyl-2-pyridinyl)imidazole-2-carbothioamide?
The InChIKey is YIYMTEJLANQLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4S/c1-6-4-7(11)9(14-5-6)15-3-2-13-10(15)8(12)16/h2-5H,1H3,(H2,12,16).
What are the key properties of 1-(3-bromo-5-methyl-2-pyridinyl)imidazole-2-carbothioamide?
1-(3-bromo-5-methyl-2-pyridinyl)imidazole-2-carbothioamide has a molecular weight of 297.18 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-methyl-2-pyridinyl)imidazole-2-carbothioamide is sourced from PubChem (CID 105368664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).