1-[2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]-3-(2-propan-2-yloxy-5-sulfamoylphenyl)thiourea

C20H22F3N5O3S2 — CID 86665469

IUPAC1-[2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]-3-(2-propan-2-yloxy-5-sulfamoylphenyl)thiourea
SMILESCc1nc2cccc(NC(=S)Nc3cc(S(N)(=O)=O)ccc3OC(C)C)c2n1CC(F)(F)F
InChIInChI=1S/C20H22F3N5O3S2/c1-11(2)31-17-8-7-13(33(24,29)30)9-16(17)27-19(32)26-15-6-4-5-14-18(15)28(12(3)25-14)10-20(21,22)23/h4-9,11H,10H2,1-3H3,(H2,24,29,30)(H2,26,27,32)
InChIKeyUMPOSDGQLHEDBN-UHFFFAOYSA-N
MW501.56 g/mol
LogP4.15
Rot. Bonds6

About 1-[2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]-3-(2-propan-2-yloxy-5-sulfamoylphenyl)thiourea

1-[2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]-3-(2-propan-2-yloxy-5-sulfamoylphenyl)thiourea (PubChem CID 86665469) has the molecular formula C20H22F3N5O3S2 and a molecular weight of 501.56 g/mol. Its IUPAC name is 1-[2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]-3-(2-propan-2-yloxy-5-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]-3-(2-propan-2-yloxy-5-sulfamoylphenyl)thiourea
PubChem CID86665469
Molecular FormulaC20H22F3N5O3S2
Molecular Weight501.56 g/mol
Exact Mass501.11
IUPAC Name1-[2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]-3-(2-propan-2-yloxy-5-sulfamoylphenyl)thiourea
SMILESCc1nc2cccc(NC(=S)Nc3cc(S(N)(=O)=O)ccc3OC(C)C)c2n1CC(F)(F)F
InChIInChI=1S/C20H22F3N5O3S2/c1-11(2)31-17-8-7-13(33(24,29)30)9-16(17)27-19(32)26-15-6-4-5-14-18(15)28(12(3)25-14)10-20(21,22)23/h4-9,11H,10H2,1-3H3,(H2,24,29,30)(H2,26,27,32)
InChIKeyUMPOSDGQLHEDBN-UHFFFAOYSA-N
XLogP4.15
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 54.15
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-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]-3-(2-propan-2-yloxy-5-sulfamoylphenyl)thiourea?
The IUPAC name of 1-[2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]-3-(2-propan-2-yloxy-5-sulfamoylphenyl)thiourea (CID 86665469) is 1-[2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]-3-(2-propan-2-yloxy-5-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-[2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]-3-(2-propan-2-yloxy-5-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-[2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]-3-(2-propan-2-yloxy-5-sulfamoylphenyl)thiourea is Cc1nc2cccc(NC(=S)Nc3cc(S(N)(=O)=O)ccc3OC(C)C)c2n1CC(F)(F)F.
What is the InChIKey of 1-[2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]-3-(2-propan-2-yloxy-5-sulfamoylphenyl)thiourea?
The InChIKey is UMPOSDGQLHEDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O3S2/c1-11(2)31-17-8-7-13(33(24,29)30)9-16(17)27-19(32)26-15-6-4-5-14-18(15)28(12(3)25-14)10-20(21,22)23/h4-9,11H,10H2,1-3H3,(H2,24,29,30)(H2,26,27,32).
What are the key properties of 1-[2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]-3-(2-propan-2-yloxy-5-sulfamoylphenyl)thiourea?
1-[2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]-3-(2-propan-2-yloxy-5-sulfamoylphenyl)thiourea has a molecular weight of 501.56 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]-3-(2-propan-2-yloxy-5-sulfamoylphenyl)thiourea is sourced from PubChem (CID 86665469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).