1-imidazol-1-yl-2-iodo-2-methylpropane-1-thione

C7H9IN2S — CID 135197295

IUPAC1-imidazol-1-yl-2-iodo-2-methylpropane-1-thione
SMILESCC(C)(I)C(=S)n1ccnc1
InChIInChI=1S/C7H9IN2S/c1-7(2,8)6(11)10-4-3-9-5-10/h3-5H,1-2H3
InChIKeyOXNNBXSTNKQJHM-UHFFFAOYSA-N
MW280.13 g/mol
LogP2.27
Rot. Bonds1

About 1-imidazol-1-yl-2-iodo-2-methylpropane-1-thione

1-imidazol-1-yl-2-iodo-2-methylpropane-1-thione (PubChem CID 135197295) has the molecular formula C7H9IN2S and a molecular weight of 280.13 g/mol. Its IUPAC name is 1-imidazol-1-yl-2-iodo-2-methylpropane-1-thione.

Molecular Properties

Compound Name1-imidazol-1-yl-2-iodo-2-methylpropane-1-thione
PubChem CID135197295
Molecular FormulaC7H9IN2S
Molecular Weight280.13 g/mol
Exact Mass279.95
IUPAC Name1-imidazol-1-yl-2-iodo-2-methylpropane-1-thione
SMILESCC(C)(I)C(=S)n1ccnc1
InChIInChI=1S/C7H9IN2S/c1-7(2,8)6(11)10-4-3-9-5-10/h3-5H,1-2H3
InChIKeyOXNNBXSTNKQJHM-UHFFFAOYSA-N
XLogP2.27
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.13
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-imidazol-1-yl-2-iodo-2-methylpropane-1-thione with MolForge

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

Launch Full Analysis

Related Compounds

1-imidazol-1-ylpropane-1,2-dithione
CID 87350552
potassium imidazole-1-carbodithioate
CID 102210808
2-fluoro-1-imidazol-1-yl-2-methylpropan-1-one
CID 146826103
(NZ)-N-(1-imidazol-1-yl-2,2-dimethylpropylidene)hydroxylamine
CID 13491023
1-imidazol-1-yl-N-methoxy-2,2-dimethylpropan-1-imine
CID 86127768
imidazole-1-carbothioylsulfanylmethyl 2,2-dimethylpropanoate
CID 53303035
(NE)-N-(1-imidazol-1-yl-2-methoxy-2-methylpropylidene)hydroxylamine
CID 88687891
4-imidazol-1-yl-2,2,6,6-tetramethylhept-4-en-3-one
CID 54469700
S-methyl imidazole-1-carbothioate
CID 59105486
2-imidazol-1-ylpropan-2-ol
CID 57110355
1-(1-fluoroethenyl)imidazole
CID 174960352
1-ethyl-3-(imidazole-1-carbothioylamino)thiourea
CID 11096406

Frequently Asked Questions

What is the IUPAC name of 1-imidazol-1-yl-2-iodo-2-methylpropane-1-thione?
The IUPAC name of 1-imidazol-1-yl-2-iodo-2-methylpropane-1-thione (CID 135197295) is 1-imidazol-1-yl-2-iodo-2-methylpropane-1-thione.
What is the SMILES notation for 1-imidazol-1-yl-2-iodo-2-methylpropane-1-thione?
The canonical SMILES for 1-imidazol-1-yl-2-iodo-2-methylpropane-1-thione is CC(C)(I)C(=S)n1ccnc1.
What is the InChIKey of 1-imidazol-1-yl-2-iodo-2-methylpropane-1-thione?
The InChIKey is OXNNBXSTNKQJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9IN2S/c1-7(2,8)6(11)10-4-3-9-5-10/h3-5H,1-2H3.
What are the key properties of 1-imidazol-1-yl-2-iodo-2-methylpropane-1-thione?
1-imidazol-1-yl-2-iodo-2-methylpropane-1-thione has a molecular weight of 280.13 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazol-1-yl-2-iodo-2-methylpropane-1-thione is sourced from PubChem (CID 135197295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).