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

C19H18F4N4OS — CID 86665473

IUPAC1-(5-fluoro-2-propan-2-yloxyphenyl)-3-[3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea
SMILESCC(C)Oc1ccc(F)cc1NC(=S)Nc1cccc2ncn(CC(F)(F)F)c12
InChIInChI=1S/C19H18F4N4OS/c1-11(2)28-16-7-6-12(20)8-15(16)26-18(29)25-14-5-3-4-13-17(14)27(10-24-13)9-19(21,22)23/h3-8,10-11H,9H2,1-2H3,(H2,25,26,29)
InChIKeyPGNSBNFUPNFYSH-UHFFFAOYSA-N
MW426.44 g/mol
LogP5.33
Rot. Bonds5

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

1-(5-fluoro-2-propan-2-yloxyphenyl)-3-[3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea (PubChem CID 86665473) has the molecular formula C19H18F4N4OS and a molecular weight of 426.44 g/mol. Its IUPAC name is 1-(5-fluoro-2-propan-2-yloxyphenyl)-3-[3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea.

Molecular Properties

Compound Name1-(5-fluoro-2-propan-2-yloxyphenyl)-3-[3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea
PubChem CID86665473
Molecular FormulaC19H18F4N4OS
Molecular Weight426.44 g/mol
Exact Mass426.11
IUPAC Name1-(5-fluoro-2-propan-2-yloxyphenyl)-3-[3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea
SMILESCC(C)Oc1ccc(F)cc1NC(=S)Nc1cccc2ncn(CC(F)(F)F)c12
InChIInChI=1S/C19H18F4N4OS/c1-11(2)28-16-7-6-12(20)8-15(16)26-18(29)25-14-5-3-4-13-17(14)27(10-24-13)9-19(21,22)23/h3-8,10-11H,9H2,1-2H3,(H2,25,26,29)
InChIKeyPGNSBNFUPNFYSH-UHFFFAOYSA-N
XLogP5.33
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.44
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethyl-2-methylbenzimidazol-4-yl)-3-(5-fluoro-2-methoxyphenyl)thiourea
CID 86665456
1-(1-methylbenzimidazol-4-yl)-3-(5-methylsulfonyl-2-propan-2-yloxyphenyl)thiourea
CID 86665478
4-propan-2-yloxy-3-[[8-(2,2,2-trifluoroethyl)imidazo[4,5-e][1,3]benzothiazol-2-yl]amino]benzenesulfonamide
CID 87945752
2-amino-N-(5-fluoro-2-propan-2-yloxyphenyl)acetamide
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2-(cyclopropylmethylamino)-N-(5-fluoro-2-propan-2-yloxyphenyl)acetamide
CID 119770220
1-phenyl-3-(2-propan-2-yloxyphenyl)thiourea
CID 17150868
2-(3-fluoroanilino)-N-(2-propan-2-yloxyphenyl)acetamide
CID 39426142
2-[5-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-N-(2-propan-2-ylphenyl)acetamide
CID 24656372
3-[(8-ethylimidazo[4,5-e][1,3]benzothiazol-2-yl)amino]-4-propan-2-yloxybenzamide;hydrochloride
CID 87944217
N-(2-propan-2-yloxyphenyl)benzenecarbothioamide
CID 101432732
4-amino-N-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]pentanamide
CID 120559676
N-cyclobutyl-5-fluoro-2-propan-2-yloxyaniline
CID 115885041

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-propan-2-yloxyphenyl)-3-[3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea?
The IUPAC name of 1-(5-fluoro-2-propan-2-yloxyphenyl)-3-[3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea (CID 86665473) is 1-(5-fluoro-2-propan-2-yloxyphenyl)-3-[3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea.
What is the SMILES notation for 1-(5-fluoro-2-propan-2-yloxyphenyl)-3-[3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea?
The canonical SMILES for 1-(5-fluoro-2-propan-2-yloxyphenyl)-3-[3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea is CC(C)Oc1ccc(F)cc1NC(=S)Nc1cccc2ncn(CC(F)(F)F)c12.
What is the InChIKey of 1-(5-fluoro-2-propan-2-yloxyphenyl)-3-[3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea?
The InChIKey is PGNSBNFUPNFYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N4OS/c1-11(2)28-16-7-6-12(20)8-15(16)26-18(29)25-14-5-3-4-13-17(14)27(10-24-13)9-19(21,22)23/h3-8,10-11H,9H2,1-2H3,(H2,25,26,29).
What are the key properties of 1-(5-fluoro-2-propan-2-yloxyphenyl)-3-[3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea?
1-(5-fluoro-2-propan-2-yloxyphenyl)-3-[3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea has a molecular weight of 426.44 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-propan-2-yloxyphenyl)-3-[3-(2,2,2-trifluoroethyl)benzimidazol-4-yl]thiourea is sourced from PubChem (CID 86665473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).