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

C21H23F3N4O3S2 — CID 86665476

IUPAC1-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-3-[2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea
SMILESCc1nc2cccc(NC(=S)Nc3cc(S(C)(=O)=O)ccc3OC(C)C)c2n1CC(F)(F)F
InChIInChI=1S/C21H23F3N4O3S2/c1-12(2)31-18-9-8-14(33(4,29)30)10-17(18)27-20(32)26-16-7-5-6-15-19(16)28(13(3)25-15)11-21(22,23)24/h5-10,12H,11H2,1-4H3,(H2,26,27,32)
InChIKeyRTCIRUNKYJEXJF-UHFFFAOYSA-N
MW500.57 g/mol
LogP4.91
Rot. Bonds6

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

1-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-3-[2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea (PubChem CID 86665476) has the molecular formula C21H23F3N4O3S2 and a molecular weight of 500.57 g/mol. Its IUPAC name is 1-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-3-[2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea.

Molecular Properties

Compound Name1-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-3-[2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea
PubChem CID86665476
Molecular FormulaC21H23F3N4O3S2
Molecular Weight500.57 g/mol
Exact Mass500.12
IUPAC Name1-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-3-[2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea
SMILESCc1nc2cccc(NC(=S)Nc3cc(S(C)(=O)=O)ccc3OC(C)C)c2n1CC(F)(F)F
InChIInChI=1S/C21H23F3N4O3S2/c1-12(2)31-18-9-8-14(33(4,29)30)10-17(18)27-20(32)26-16-7-5-6-15-19(16)28(13(3)25-15)11-21(22,23)24/h5-10,12H,11H2,1-4H3,(H2,26,27,32)
InChIKeyRTCIRUNKYJEXJF-UHFFFAOYSA-N
XLogP4.91
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 54.91
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-[2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea?
The IUPAC name of 1-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-3-[2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea (CID 86665476) is 1-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-3-[2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea.
What is the SMILES notation for 1-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-3-[2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea?
The canonical SMILES for 1-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-3-[2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea is Cc1nc2cccc(NC(=S)Nc3cc(S(C)(=O)=O)ccc3OC(C)C)c2n1CC(F)(F)F.
What is the InChIKey of 1-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-3-[2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea?
The InChIKey is RTCIRUNKYJEXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O3S2/c1-12(2)31-18-9-8-14(33(4,29)30)10-17(18)27-20(32)26-16-7-5-6-15-19(16)28(13(3)25-15)11-21(22,23)24/h5-10,12H,11H2,1-4H3,(H2,26,27,32).
What are the key properties of 1-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-3-[2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea?
1-(5-methylsulfonyl-2-propan-2-yloxyphenyl)-3-[2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea has a molecular weight of 500.57 g/mol, XLogP of 4.91, 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-[2-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea is sourced from PubChem (CID 86665476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).