1-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-3-[3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea

C20H21F3N4O3S2 — CID 86665477

IUPAC1-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-3-[3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1NC(=S)Nc1cccc2ncn(CC(F)(F)F)c12
InChIInChI=1S/C20H21F3N4O3S2/c1-12(2)30-17-8-7-13(32(3,28)29)9-16(17)26-19(31)25-15-6-4-5-14-18(15)27(11-24-14)10-20(21,22)23/h4-9,11-12H,10H2,1-3H3,(H2,25,26,31)
InChIKeyAESHXBMHABHBEP-UHFFFAOYSA-N
MW486.54 g/mol
LogP4.60
Rot. Bonds6

About 1-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-3-[3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea

1-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-3-[3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea (PubChem CID 86665477) has the molecular formula C20H21F3N4O3S2 and a molecular weight of 486.54 g/mol. Its IUPAC name is 1-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-3-[3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea.

Molecular Properties

Compound Name1-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-3-[3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea
PubChem CID86665477
Molecular FormulaC20H21F3N4O3S2
Molecular Weight486.54 g/mol
Exact Mass486.10
IUPAC Name1-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-3-[3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1NC(=S)Nc1cccc2ncn(CC(F)(F)F)c12
InChIInChI=1S/C20H21F3N4O3S2/c1-12(2)30-17-8-7-13(32(3,28)29)9-16(17)26-19(31)25-15-6-4-5-14-18(15)27(11-24-14)10-20(21,22)23/h4-9,11-12H,10H2,1-3H3,(H2,25,26,31)
InChIKeyAESHXBMHABHBEP-UHFFFAOYSA-N
XLogP4.60
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 54.60
H-Bond Donors ≤ 52
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-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-3-[3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea?
The IUPAC name of 1-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-3-[3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea (CID 86665477) is 1-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-3-[3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea.
What is the SMILES notation for 1-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-3-[3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea?
The canonical SMILES for 1-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-3-[3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea is CC(C)Oc1ccc(S(C)(=O)=O)cc1NC(=S)Nc1cccc2ncn(CC(F)(F)F)c12.
What is the InChIKey of 1-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-3-[3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea?
The InChIKey is AESHXBMHABHBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3S2/c1-12(2)30-17-8-7-13(32(3,28)29)9-16(17)26-19(31)25-15-6-4-5-14-18(15)27(11-24-14)10-20(21,22)23/h4-9,11-12H,10H2,1-3H3,(H2,25,26,31).
What are the key properties of 1-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-3-[3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea?
1-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-3-[3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea has a molecular weight of 486.54 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-3-[3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea is sourced from PubChem (CID 86665477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).