1-[2-(1H-imidazol-5-yl)ethyl]-3-(4-sulfamoylphenyl)thiourea

C12H15N5O2S2 — CID 4607842

IUPAC1-[2-(1H-imidazol-5-yl)ethyl]-3-(4-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)NCCc2cnc[nH]2)cc1
InChIInChI=1S/C12H15N5O2S2/c13-21(18,19)11-3-1-9(2-4-11)17-12(20)15-6-5-10-7-14-8-16-10/h1-4,7-8H,5-6H2,(H,14,16)(H2,13,18,19)(H2,15,17,20)
InChIKeyRJDIAVCIEGETQB-UHFFFAOYSA-N
MW325.42 g/mol
LogP0.59
Rot. Bonds5

About 1-[2-(1H-imidazol-5-yl)ethyl]-3-(4-sulfamoylphenyl)thiourea

1-[2-(1H-imidazol-5-yl)ethyl]-3-(4-sulfamoylphenyl)thiourea (PubChem CID 4607842) has the molecular formula C12H15N5O2S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is 1-[2-(1H-imidazol-5-yl)ethyl]-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(1H-imidazol-5-yl)ethyl]-3-(4-sulfamoylphenyl)thiourea
PubChem CID4607842
Molecular FormulaC12H15N5O2S2
Molecular Weight325.42 g/mol
Exact Mass325.07
IUPAC Name1-[2-(1H-imidazol-5-yl)ethyl]-3-(4-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)NCCc2cnc[nH]2)cc1
InChIInChI=1S/C12H15N5O2S2/c13-21(18,19)11-3-1-9(2-4-11)17-12(20)15-6-5-10-7-14-8-16-10/h1-4,7-8H,5-6H2,(H,14,16)(H2,13,18,19)(H2,15,17,20)
InChIKeyRJDIAVCIEGETQB-UHFFFAOYSA-N
XLogP0.59
TPSA112.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(1H-imidazol-5-yl)ethyl]-3-(4-sulfamoylphenyl)thiourea 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-[2-(1H-imidazol-5-yl)ethyl]-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-[2-(1H-imidazol-5-yl)ethyl]-3-(4-sulfamoylphenyl)thiourea (CID 4607842) is 1-[2-(1H-imidazol-5-yl)ethyl]-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-[2-(1H-imidazol-5-yl)ethyl]-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-[2-(1H-imidazol-5-yl)ethyl]-3-(4-sulfamoylphenyl)thiourea is NS(=O)(=O)c1ccc(NC(=S)NCCc2cnc[nH]2)cc1.
What is the InChIKey of 1-[2-(1H-imidazol-5-yl)ethyl]-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is RJDIAVCIEGETQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S2/c13-21(18,19)11-3-1-9(2-4-11)17-12(20)15-6-5-10-7-14-8-16-10/h1-4,7-8H,5-6H2,(H,14,16)(H2,13,18,19)(H2,15,17,20).
What are the key properties of 1-[2-(1H-imidazol-5-yl)ethyl]-3-(4-sulfamoylphenyl)thiourea?
1-[2-(1H-imidazol-5-yl)ethyl]-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 325.42 g/mol, XLogP of 0.59, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-imidazol-5-yl)ethyl]-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 4607842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).