3-chloro-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide

C11H11ClN4S — CID 114000760

IUPAC3-chloro-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSc2ncc[nH]2)c(Cl)c1
InChIInChI=1S/C11H11ClN4S/c12-9-5-7(10(13)14)1-2-8(9)6-17-11-15-3-4-16-11/h1-5H,6H2,(H3,13,14)(H,15,16)
InChIKeyGYEZYVJFIMVVTQ-UHFFFAOYSA-N
MW266.76 g/mol
LogP2.64
Rot. Bonds4

About 3-chloro-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide

3-chloro-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide (PubChem CID 114000760) has the molecular formula C11H11ClN4S and a molecular weight of 266.76 g/mol. Its IUPAC name is 3-chloro-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide
PubChem CID114000760
Molecular FormulaC11H11ClN4S
Molecular Weight266.76 g/mol
Exact Mass266.04
IUPAC Name3-chloro-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSc2ncc[nH]2)c(Cl)c1
InChIInChI=1S/C11H11ClN4S/c12-9-5-7(10(13)14)1-2-8(9)6-17-11-15-3-4-16-11/h1-5H,6H2,(H3,13,14)(H,15,16)
InChIKeyGYEZYVJFIMVVTQ-UHFFFAOYSA-N
XLogP2.64
TPSA78.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.76
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-chloro-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide 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

5-fluoro-2-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide
CID 114000764
3-chloro-4-(1,2,4-thiadiazol-5-ylsulfanylmethyl)benzenecarboximidamide
CID 102668600
3-chloro-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 102668590
3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 102668601
3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 102668557
3-chloro-4-(hydroxymethyl)benzenecarboximidamide
CID 102668142
3-chloro-4-[(3-fluorophenyl)sulfanylmethyl]benzenecarboximidamide
CID 102668596
3-chloro-4-(propylsulfanylmethyl)benzenecarboximidamide
CID 102668541
3-chloro-4-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzenecarboximidamide
CID 102668545
4-(benzimidazol-1-ylmethyl)-3-chlorobenzenecarboximidamide
CID 102668035
3-chloro-4-[(4-chlorophenyl)methylsulfanyl]benzenecarboximidamide
CID 114790503
3-chloro-4-[[ethyl(methyl)amino]methyl]benzenecarboximidamide
CID 102667744

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide?
The IUPAC name of 3-chloro-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide (CID 114000760) is 3-chloro-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide?
The canonical SMILES for 3-chloro-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(CSc2ncc[nH]2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide?
The InChIKey is GYEZYVJFIMVVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4S/c12-9-5-7(10(13)14)1-2-8(9)6-17-11-15-3-4-16-11/h1-5H,6H2,(H3,13,14)(H,15,16).
What are the key properties of 3-chloro-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide?
3-chloro-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide has a molecular weight of 266.76 g/mol, XLogP of 2.64, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1H-imidazol-2-ylsulfanylmethyl)benzenecarboximidamide is sourced from PubChem (CID 114000760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).