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

C16H14F3N5O3S2 — CID 86665411

IUPAC1-(1-methylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea
SMILESCn1cnc2c(NC(=S)Nc3cc(S(N)(=O)=O)ccc3OC(F)(F)F)cccc21
InChIInChI=1S/C16H14F3N5O3S2/c1-24-8-21-14-10(3-2-4-12(14)24)22-15(28)23-11-7-9(29(20,25)26)5-6-13(11)27-16(17,18)19/h2-8H,1H3,(H2,20,25,26)(H2,22,23,28)
InChIKeySNSOOCJRNWEAOJ-UHFFFAOYSA-N
MW445.45 g/mol
LogP2.93
Rot. Bonds4

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

1-(1-methylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea (PubChem CID 86665411) has the molecular formula C16H14F3N5O3S2 and a molecular weight of 445.45 g/mol. Its IUPAC name is 1-(1-methylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-(1-methylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea
PubChem CID86665411
Molecular FormulaC16H14F3N5O3S2
Molecular Weight445.45 g/mol
Exact Mass445.05
IUPAC Name1-(1-methylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea
SMILESCn1cnc2c(NC(=S)Nc3cc(S(N)(=O)=O)ccc3OC(F)(F)F)cccc21
InChIInChI=1S/C16H14F3N5O3S2/c1-24-8-21-14-10(3-2-4-12(14)24)22-15(28)23-11-7-9(29(20,25)26)5-6-13(11)27-16(17,18)19/h2-8H,1H3,(H2,20,25,26)(H2,22,23,28)
InChIKeySNSOOCJRNWEAOJ-UHFFFAOYSA-N
XLogP2.93
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 52.93
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-(1-methylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-(1-methylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea (CID 86665411) is 1-(1-methylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-(1-methylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-(1-methylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea is Cn1cnc2c(NC(=S)Nc3cc(S(N)(=O)=O)ccc3OC(F)(F)F)cccc21.
What is the InChIKey of 1-(1-methylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea?
The InChIKey is SNSOOCJRNWEAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O3S2/c1-24-8-21-14-10(3-2-4-12(14)24)22-15(28)23-11-7-9(29(20,25)26)5-6-13(11)27-16(17,18)19/h2-8H,1H3,(H2,20,25,26)(H2,22,23,28).
What are the key properties of 1-(1-methylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea?
1-(1-methylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea has a molecular weight of 445.45 g/mol, XLogP of 2.93, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylbenzimidazol-4-yl)-3-[5-sulfamoyl-2-(trifluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 86665411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).