1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea

C15H20N6O4S2 — CID 72713107

IUPAC1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
SMILESCc1ncc([N+](=O)[O-])n1CCNC(=S)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C15H20N6O4S2/c1-11-19-10-14(21(22)23)20(11)9-8-18-15(26)17-7-6-12-2-4-13(5-3-12)27(16,24)25/h2-5,10H,6-9H2,1H3,(H2,16,24,25)(H2,17,18,26)
InChIKeyDJCRWQDPBYNRKK-UHFFFAOYSA-N
MW412.50 g/mol
LogP0.45
Rot. Bonds8

About 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea

1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea (PubChem CID 72713107) has the molecular formula C15H20N6O4S2 and a molecular weight of 412.50 g/mol. Its IUPAC name is 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
PubChem CID72713107
Molecular FormulaC15H20N6O4S2
Molecular Weight412.50 g/mol
Exact Mass412.10
IUPAC Name1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
SMILESCc1ncc([N+](=O)[O-])n1CCNC(=S)NCCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C15H20N6O4S2/c1-11-19-10-14(21(22)23)20(11)9-8-18-15(26)17-7-6-12-2-4-13(5-3-12)27(16,24)25/h2-5,10H,6-9H2,1H3,(H2,16,24,25)(H2,17,18,26)
InChIKeyDJCRWQDPBYNRKK-UHFFFAOYSA-N
XLogP0.45
TPSA145.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea 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

US8980932, 6b (DH309)
CID 57404539
US8980932, 4c (DH305)
CID 57413828
US8980932, 6a (DH307)
CID 72713106
US8980932, 6d (DH308)
CID 72713108
1-[2-(2-Methyl-5-nitroimidazol-1-yl)ethyl]-3-[2-[4-(sulfamoylamino)phenyl]ethyl]thiourea
CID 164619365
2-Methyl-1-(4-methylphenyl)sulfonyl-4-nitroimidazole
CID 15669693
2-(2-methyl-5-nitroimidazol-1-yl)-N-(4-methylphenyl)sulfonylacetamide
CID 56670196
1-(3,4-Dimethylphenyl)sulfonyl-2-methyl-5-nitroimidazole
CID 755288
N-[3-(2-nitroimidazol-1-yl)propyl]-4-(trifluoromethyl)benzenesulfonamide
CID 60155648
4-[3-[(1-Methylimidazol-2-yl)methylideneamino]propyl]benzenesulfonamide
CID 44579533
Imino-methyl-[4-[2-(1-methyl-5-nitroimidazol-2-yl)ethyl]phenyl]-oxo-lambda6-sulfane
CID 178323526
1-(2,4-Dimethylphenyl)sulfonyl-2-methyl-5-nitroimidazole
CID 686070

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
The IUPAC name of 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea (CID 72713107) is 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
The canonical SMILES for 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea is Cc1ncc([N+](=O)[O-])n1CCNC(=S)NCCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
The InChIKey is DJCRWQDPBYNRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O4S2/c1-11-19-10-14(21(22)23)20(11)9-8-18-15(26)17-7-6-12-2-4-13(5-3-12)27(16,24)25/h2-5,10H,6-9H2,1H3,(H2,16,24,25)(H2,17,18,26).
What are the key properties of 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea has a molecular weight of 412.50 g/mol, XLogP of 0.45, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea is sourced from PubChem (CID 72713107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).