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

C15H21N7O4S2 — CID 164619365

IUPAC1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[2-[4-(sulfamoylamino)phenyl]ethyl]thiourea
SMILESCc1ncc([N+](=O)[O-])n1CCNC(=S)NCCc1ccc(NS(N)(=O)=O)cc1
InChIInChI=1S/C15H21N7O4S2/c1-11-19-10-14(22(23)24)21(11)9-8-18-15(27)17-7-6-12-2-4-13(5-3-12)20-28(16,25)26/h2-5,10,20H,6-9H2,1H3,(H2,16,25,26)(H2,17,18,27)
InChIKeyRSUUFVXZQWZIAX-UHFFFAOYSA-N
MW427.51 g/mol
LogP0.42
Rot. Bonds9

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

1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[2-[4-(sulfamoylamino)phenyl]ethyl]thiourea (PubChem CID 164619365) has the molecular formula C15H21N7O4S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[2-[4-(sulfamoylamino)phenyl]ethyl]thiourea.

Molecular Properties

Compound Name1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[2-[4-(sulfamoylamino)phenyl]ethyl]thiourea
PubChem CID164619365
Molecular FormulaC15H21N7O4S2
Molecular Weight427.51 g/mol
Exact Mass427.11
IUPAC Name1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[2-[4-(sulfamoylamino)phenyl]ethyl]thiourea
SMILESCc1ncc([N+](=O)[O-])n1CCNC(=S)NCCc1ccc(NS(N)(=O)=O)cc1
InChIInChI=1S/C15H21N7O4S2/c1-11-19-10-14(22(23)24)21(11)9-8-18-15(27)17-7-6-12-2-4-13(5-3-12)20-28(16,25)26/h2-5,10,20H,6-9H2,1H3,(H2,16,25,26)(H2,17,18,27)
InChIKeyRSUUFVXZQWZIAX-UHFFFAOYSA-N
XLogP0.42
TPSA157.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 50.42
H-Bond Donors ≤ 54
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

1-(4-nitrophenethyl)-1H-imidazole
CID 3317166
1-(3-(1H-imidazol-1-yl)propyl)-3-(4-ethylphenyl)thiourea
CID 6539184
N-(4-ethylphenyl)-2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetamide
CID 780277
N-(4-ethylphenyl)-2-{4-nitro-1H-imidazol-1-yl}acetamide
CID 1099820
US8980932, 6b (DH309)
CID 57404539
US8980932, 6a (DH307)
CID 72713106
US8980932, 6c (DH310)
CID 72713107
US8980932, 6d (DH308)
CID 72713108
Imidazole, 2-nitro-1-(p-nitrobenzyl)-
CID 100456
1-[3-(1H-imidazol-1-yl)propyl]-3-(4-methylphenyl)thiourea
CID 2929274
2-(2-methyl-5-nitro-1H-imidazol-1-yl)-N-(4-methylphenyl)acetamide
CID 753314
N-[4-[2-(3-methylimidazol-3-ium-1-yl)ethyl]phenyl]methanesulfonamide iodide
CID 13763398

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[2-[4-(sulfamoylamino)phenyl]ethyl]thiourea?
The IUPAC name of 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[2-[4-(sulfamoylamino)phenyl]ethyl]thiourea (CID 164619365) is 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[2-[4-(sulfamoylamino)phenyl]ethyl]thiourea.
What is the SMILES notation for 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[2-[4-(sulfamoylamino)phenyl]ethyl]thiourea?
The canonical SMILES for 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[2-[4-(sulfamoylamino)phenyl]ethyl]thiourea is Cc1ncc([N+](=O)[O-])n1CCNC(=S)NCCc1ccc(NS(N)(=O)=O)cc1.
What is the InChIKey of 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[2-[4-(sulfamoylamino)phenyl]ethyl]thiourea?
The InChIKey is RSUUFVXZQWZIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7O4S2/c1-11-19-10-14(22(23)24)21(11)9-8-18-15(27)17-7-6-12-2-4-13(5-3-12)20-28(16,25)26/h2-5,10,20H,6-9H2,1H3,(H2,16,25,26)(H2,17,18,27).
What are the key properties of 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[2-[4-(sulfamoylamino)phenyl]ethyl]thiourea?
1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-3-[2-[4-(sulfamoylamino)phenyl]ethyl]thiourea has a molecular weight of 427.51 g/mol, XLogP of 0.42, 9 rotatable bonds, 4 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-(sulfamoylamino)phenyl]ethyl]thiourea is sourced from PubChem (CID 164619365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).