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

C14H18N6O4S2 — CID 57404539

IUPAC1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[(4-sulfamoylphenyl)methyl]thiourea
SMILESCc1ncc([N+](=O)[O-])n1CCNC(=S)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C14H18N6O4S2/c1-10-17-9-13(20(21)22)19(10)7-6-16-14(25)18-8-11-2-4-12(5-3-11)26(15,23)24/h2-5,9H,6-8H2,1H3,(H2,15,23,24)(H2,16,18,25)
InChIKeySCUSZWQZZOCWMK-UHFFFAOYSA-N
MW398.47 g/mol
LogP0.41
Rot. Bonds7

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

1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[(4-sulfamoylphenyl)methyl]thiourea (PubChem CID 57404539) has the molecular formula C14H18N6O4S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[(4-sulfamoylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[(4-sulfamoylphenyl)methyl]thiourea
PubChem CID57404539
Molecular FormulaC14H18N6O4S2
Molecular Weight398.47 g/mol
Exact Mass398.08
IUPAC Name1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[(4-sulfamoylphenyl)methyl]thiourea
SMILESCc1ncc([N+](=O)[O-])n1CCNC(=S)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C14H18N6O4S2/c1-10-17-9-13(20(21)22)19(10)7-6-16-14(25)18-8-11-2-4-12(5-3-11)26(15,23)24/h2-5,9H,6-8H2,1H3,(H2,15,23,24)(H2,16,18,25)
InChIKeySCUSZWQZZOCWMK-UHFFFAOYSA-N
XLogP0.41
TPSA145.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 50.41
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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Related Compounds

CID 57413827
CID 57413827
CID 72713106
CID 72713106
CID 72713107
CID 72713107
CID 72713108
CID 72713108
CID 164619365
CID 164619365
CID 15669693
CID 15669693
CID 56670196
CID 56670196
CID 5279045
CID 5279045
CID 6480791
CID 6480791
CID 75442897
CID 75442897
CID 178323526
CID 178323526
CID 4677744
CID 4677744

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[(4-sulfamoylphenyl)methyl]thiourea?
The IUPAC name of 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[(4-sulfamoylphenyl)methyl]thiourea (CID 57404539) is 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[(4-sulfamoylphenyl)methyl]thiourea.
What is the SMILES notation for 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[(4-sulfamoylphenyl)methyl]thiourea?
The canonical SMILES for 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[(4-sulfamoylphenyl)methyl]thiourea is Cc1ncc([N+](=O)[O-])n1CCNC(=S)NCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[(4-sulfamoylphenyl)methyl]thiourea?
The InChIKey is SCUSZWQZZOCWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O4S2/c1-10-17-9-13(20(21)22)19(10)7-6-16-14(25)18-8-11-2-4-12(5-3-11)26(15,23)24/h2-5,9H,6-8H2,1H3,(H2,15,23,24)(H2,16,18,25).
What are the key properties of 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[(4-sulfamoylphenyl)methyl]thiourea?
1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[(4-sulfamoylphenyl)methyl]thiourea has a molecular weight of 398.47 g/mol, XLogP of 0.41, 7 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)methyl]thiourea is sourced from PubChem (CID 57404539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).