3-(1H-imidazol-5-yl)propyl N'-[2-(4-iodophenyl)ethyl]carbamimidothioate

C15H19IN4S — CID 3035746

IUPAC3-(1H-imidazol-5-yl)propyl N'-[2-(4-iodophenyl)ethyl]carbamimidothioate
SMILESN/C(=N/CCc1ccc(I)cc1)SCCCc1cnc[nH]1
InChIInChI=1S/C15H19IN4S/c16-13-5-3-12(4-6-13)7-8-19-15(17)21-9-1-2-14-10-18-11-20-14/h3-6,10-11H,1-2,7-9H2,(H2,17,19)(H,18,20)
InChIKeyUBHYDQAARZKHEZ-UHFFFAOYSA-N
MW414.32 g/mol
LogP3.24
Rot. Bonds7

About 3-(1H-imidazol-5-yl)propyl N'-[2-(4-iodophenyl)ethyl]carbamimidothioate

3-(1H-imidazol-5-yl)propyl N'-[2-(4-iodophenyl)ethyl]carbamimidothioate (PubChem CID 3035746) has the molecular formula C15H19IN4S and a molecular weight of 414.32 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl N'-[2-(4-iodophenyl)ethyl]carbamimidothioate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl N'-[2-(4-iodophenyl)ethyl]carbamimidothioate
PubChem CID3035746
Molecular FormulaC15H19IN4S
Molecular Weight414.32 g/mol
Exact Mass414.04
IUPAC Name3-(1H-imidazol-5-yl)propyl N'-[2-(4-iodophenyl)ethyl]carbamimidothioate
SMILESN/C(=N/CCc1ccc(I)cc1)SCCCc1cnc[nH]1
InChIInChI=1S/C15H19IN4S/c16-13-5-3-12(4-6-13)7-8-19-15(17)21-9-1-2-14-10-18-11-20-14/h3-6,10-11H,1-2,7-9H2,(H2,17,19)(H,18,20)
InChIKeyUBHYDQAARZKHEZ-UHFFFAOYSA-N
XLogP3.24
TPSA67.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.32
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(1H-imidazol-5-yl)propyl N'-[2-(4-iodophenyl)ethyl]carbamimidothioate 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 3-(1H-imidazol-5-yl)propyl N'-[2-(4-iodophenyl)ethyl]carbamimidothioate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl N'-[2-(4-iodophenyl)ethyl]carbamimidothioate (CID 3035746) is 3-(1H-imidazol-5-yl)propyl N'-[2-(4-iodophenyl)ethyl]carbamimidothioate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl N'-[2-(4-iodophenyl)ethyl]carbamimidothioate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl N'-[2-(4-iodophenyl)ethyl]carbamimidothioate is N/C(=N/CCc1ccc(I)cc1)SCCCc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl N'-[2-(4-iodophenyl)ethyl]carbamimidothioate?
The InChIKey is UBHYDQAARZKHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IN4S/c16-13-5-3-12(4-6-13)7-8-19-15(17)21-9-1-2-14-10-18-11-20-14/h3-6,10-11H,1-2,7-9H2,(H2,17,19)(H,18,20).
What are the key properties of 3-(1H-imidazol-5-yl)propyl N'-[2-(4-iodophenyl)ethyl]carbamimidothioate?
3-(1H-imidazol-5-yl)propyl N'-[2-(4-iodophenyl)ethyl]carbamimidothioate has a molecular weight of 414.32 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)propyl N'-[2-(4-iodophenyl)ethyl]carbamimidothioate is sourced from PubChem (CID 3035746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).