1-(3-ethyl-2-methylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea

C18H18F3N5O3S2 — CID 86665457

IUPAC1-(3-ethyl-2-methylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea
SMILESCCn1c(C)nc2cccc(NC(=S)Nc3cc(S(N)(=O)=O)ccc3OC(F)(F)F)c21
InChIInChI=1S/C18H18F3N5O3S2/c1-3-26-10(2)23-12-5-4-6-13(16(12)26)24-17(30)25-14-9-11(31(22,27)28)7-8-15(14)29-18(19,20)21/h4-9H,3H2,1-2H3,(H2,22,27,28)(H2,24,25,30)
InChIKeyPTKAZQXNAFGQNT-UHFFFAOYSA-N
MW473.50 g/mol
LogP3.72
Rot. Bonds5

About 1-(3-ethyl-2-methylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea

1-(3-ethyl-2-methylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea (PubChem CID 86665457) has the molecular formula C18H18F3N5O3S2 and a molecular weight of 473.50 g/mol. Its IUPAC name is 1-(3-ethyl-2-methylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-ethyl-2-methylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea
PubChem CID86665457
Molecular FormulaC18H18F3N5O3S2
Molecular Weight473.50 g/mol
Exact Mass473.08
IUPAC Name1-(3-ethyl-2-methylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea
SMILESCCn1c(C)nc2cccc(NC(=S)Nc3cc(S(N)(=O)=O)ccc3OC(F)(F)F)c21
InChIInChI=1S/C18H18F3N5O3S2/c1-3-26-10(2)23-12-5-4-6-13(16(12)26)24-17(30)25-14-9-11(31(22,27)28)7-8-15(14)29-18(19,20)21/h4-9H,3H2,1-2H3,(H2,22,27,28)(H2,24,25,30)
InChIKeyPTKAZQXNAFGQNT-UHFFFAOYSA-N
XLogP3.72
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-2-methylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-(3-ethyl-2-methylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea (CID 86665457) is 1-(3-ethyl-2-methylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-(3-ethyl-2-methylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-(3-ethyl-2-methylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea is CCn1c(C)nc2cccc(NC(=S)Nc3cc(S(N)(=O)=O)ccc3OC(F)(F)F)c21.
What is the InChIKey of 1-(3-ethyl-2-methylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea?
The InChIKey is PTKAZQXNAFGQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O3S2/c1-3-26-10(2)23-12-5-4-6-13(16(12)26)24-17(30)25-14-9-11(31(22,27)28)7-8-15(14)29-18(19,20)21/h4-9H,3H2,1-2H3,(H2,22,27,28)(H2,24,25,30).
What are the key properties of 1-(3-ethyl-2-methylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea?
1-(3-ethyl-2-methylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea has a molecular weight of 473.50 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-2-methylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 86665457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).