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

C13H16N6O4S2 — CID 72713106

IUPAC1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(4-sulfamoylphenyl)thiourea
SMILESCc1ncc([N+](=O)[O-])n1CCNC(=S)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H16N6O4S2/c1-9-16-8-12(19(20)21)18(9)7-6-15-13(24)17-10-2-4-11(5-3-10)25(14,22)23/h2-5,8H,6-7H2,1H3,(H2,14,22,23)(H2,15,17,24)
InChIKeyDFYMFHTYDQHATF-UHFFFAOYSA-N
MW384.44 g/mol
LogP0.73
Rot. Bonds6

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

1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(4-sulfamoylphenyl)thiourea (PubChem CID 72713106) has the molecular formula C13H16N6O4S2 and a molecular weight of 384.44 g/mol. Its IUPAC name is 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(4-sulfamoylphenyl)thiourea
PubChem CID72713106
Molecular FormulaC13H16N6O4S2
Molecular Weight384.44 g/mol
Exact Mass384.07
IUPAC Name1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(4-sulfamoylphenyl)thiourea
SMILESCc1ncc([N+](=O)[O-])n1CCNC(=S)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C13H16N6O4S2/c1-9-16-8-12(19(20)21)18(9)7-6-15-13(24)17-10-2-4-11(5-3-10)25(14,22)23/h2-5,8H,6-7H2,1H3,(H2,14,22,23)(H2,15,17,24)
InChIKeyDFYMFHTYDQHATF-UHFFFAOYSA-N
XLogP0.73
TPSA145.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 50.73
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(4-sulfamoylphenyl)thiourea (CID 72713106) is 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(4-sulfamoylphenyl)thiourea is Cc1ncc([N+](=O)[O-])n1CCNC(=S)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is DFYMFHTYDQHATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O4S2/c1-9-16-8-12(19(20)21)18(9)7-6-15-13(24)17-10-2-4-11(5-3-10)25(14,22)23/h2-5,8H,6-7H2,1H3,(H2,14,22,23)(H2,15,17,24).
What are the key properties of 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(4-sulfamoylphenyl)thiourea?
1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 384.44 g/mol, XLogP of 0.73, 6 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-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 72713106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).