1-(2,3-dimethylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea

C17H16F3N5O3S2 — CID 86665459

IUPAC1-(2,3-dimethylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea
SMILESCc1nc2cccc(NC(=S)Nc3cc(S(N)(=O)=O)ccc3OC(F)(F)F)c2n1C
InChIInChI=1S/C17H16F3N5O3S2/c1-9-22-11-4-3-5-12(15(11)25(9)2)23-16(29)24-13-8-10(30(21,26)27)6-7-14(13)28-17(18,19)20/h3-8H,1-2H3,(H2,21,26,27)(H2,23,24,29)
InChIKeyBUZWQGSHARYBPR-UHFFFAOYSA-N
MW459.48 g/mol
LogP3.24
Rot. Bonds4

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

1-(2,3-dimethylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea (PubChem CID 86665459) has the molecular formula C17H16F3N5O3S2 and a molecular weight of 459.48 g/mol. Its IUPAC name is 1-(2,3-dimethylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea
PubChem CID86665459
Molecular FormulaC17H16F3N5O3S2
Molecular Weight459.48 g/mol
Exact Mass459.06
IUPAC Name1-(2,3-dimethylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea
SMILESCc1nc2cccc(NC(=S)Nc3cc(S(N)(=O)=O)ccc3OC(F)(F)F)c2n1C
InChIInChI=1S/C17H16F3N5O3S2/c1-9-22-11-4-3-5-12(15(11)25(9)2)23-16(29)24-13-8-10(30(21,26)27)6-7-14(13)28-17(18,19)20/h3-8H,1-2H3,(H2,21,26,27)(H2,23,24,29)
InChIKeyBUZWQGSHARYBPR-UHFFFAOYSA-N
XLogP3.24
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.24
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-(2,3-dimethylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-(2,3-dimethylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea (CID 86665459) is 1-(2,3-dimethylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-(2,3-dimethylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-(2,3-dimethylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea is Cc1nc2cccc(NC(=S)Nc3cc(S(N)(=O)=O)ccc3OC(F)(F)F)c2n1C.
What is the InChIKey of 1-(2,3-dimethylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea?
The InChIKey is BUZWQGSHARYBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O3S2/c1-9-22-11-4-3-5-12(15(11)25(9)2)23-16(29)24-13-8-10(30(21,26)27)6-7-14(13)28-17(18,19)20/h3-8H,1-2H3,(H2,21,26,27)(H2,23,24,29).
What are the key properties of 1-(2,3-dimethylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea?
1-(2,3-dimethylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea has a molecular weight of 459.48 g/mol, XLogP of 3.24, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 86665459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).