1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-(trifluoromethyl)-5-[(E)-3-(2,3,6-trifluorophenyl)prop-2-enyl]phenyl]thiourea

C25H27F6N3S — CID 166946274

IUPAC1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-(trifluoromethyl)-5-[(E)-3-(2,3,6-trifluorophenyl)prop-2-enyl]phenyl]thiourea
SMILESCN(C)[C@@H]1CCCC[C@H]1NC(=S)Nc1cc(C/C=C/c2c(F)ccc(F)c2F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H27F6N3S/c1-34(2)22-9-4-3-8-21(22)33-24(35)32-17-13-15(12-16(14-17)25(29,30)31)6-5-7-18-19(26)10-11-20(27)23(18)28/h5,7,10-14,21-22H,3-4,6,8-9H2,1-2H3,(H2,32,33,35)/b7-5+/t21-,22-/m1/s1
InChIKeyFYMXZBJAUTVNPH-VICXPYPNSA-N
MW515.57 g/mol
LogP6.54
Rot. Bonds6

About 1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-(trifluoromethyl)-5-[(E)-3-(2,3,6-trifluorophenyl)prop-2-enyl]phenyl]thiourea

1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-(trifluoromethyl)-5-[(E)-3-(2,3,6-trifluorophenyl)prop-2-enyl]phenyl]thiourea (PubChem CID 166946274) has the molecular formula C25H27F6N3S and a molecular weight of 515.57 g/mol. Its IUPAC name is 1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-(trifluoromethyl)-5-[(E)-3-(2,3,6-trifluorophenyl)prop-2-enyl]phenyl]thiourea.

Molecular Properties

Compound Name1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-(trifluoromethyl)-5-[(E)-3-(2,3,6-trifluorophenyl)prop-2-enyl]phenyl]thiourea
PubChem CID166946274
Molecular FormulaC25H27F6N3S
Molecular Weight515.57 g/mol
Exact Mass515.18
IUPAC Name1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-(trifluoromethyl)-5-[(E)-3-(2,3,6-trifluorophenyl)prop-2-enyl]phenyl]thiourea
SMILESCN(C)[C@@H]1CCCC[C@H]1NC(=S)Nc1cc(C/C=C/c2c(F)ccc(F)c2F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H27F6N3S/c1-34(2)22-9-4-3-8-21(22)33-24(35)32-17-13-15(12-16(14-17)25(29,30)31)6-5-7-18-19(26)10-11-20(27)23(18)28/h5,7,10-14,21-22H,3-4,6,8-9H2,1-2H3,(H2,32,33,35)/b7-5+/t21-,22-/m1/s1
InChIKeyFYMXZBJAUTVNPH-VICXPYPNSA-N
XLogP6.54
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-(trifluoromethyl)-5-[(E)-3-(2,3,6-trifluorophenyl)prop-2-enyl]phenyl]thiourea?
The IUPAC name of 1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-(trifluoromethyl)-5-[(E)-3-(2,3,6-trifluorophenyl)prop-2-enyl]phenyl]thiourea (CID 166946274) is 1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-(trifluoromethyl)-5-[(E)-3-(2,3,6-trifluorophenyl)prop-2-enyl]phenyl]thiourea.
What is the SMILES notation for 1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-(trifluoromethyl)-5-[(E)-3-(2,3,6-trifluorophenyl)prop-2-enyl]phenyl]thiourea?
The canonical SMILES for 1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-(trifluoromethyl)-5-[(E)-3-(2,3,6-trifluorophenyl)prop-2-enyl]phenyl]thiourea is CN(C)[C@@H]1CCCC[C@H]1NC(=S)Nc1cc(C/C=C/c2c(F)ccc(F)c2F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-(trifluoromethyl)-5-[(E)-3-(2,3,6-trifluorophenyl)prop-2-enyl]phenyl]thiourea?
The InChIKey is FYMXZBJAUTVNPH-VICXPYPNSA-N. The full InChI is InChI=1S/C25H27F6N3S/c1-34(2)22-9-4-3-8-21(22)33-24(35)32-17-13-15(12-16(14-17)25(29,30)31)6-5-7-18-19(26)10-11-20(27)23(18)28/h5,7,10-14,21-22H,3-4,6,8-9H2,1-2H3,(H2,32,33,35)/b7-5+/t21-,22-/m1/s1.
What are the key properties of 1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-(trifluoromethyl)-5-[(E)-3-(2,3,6-trifluorophenyl)prop-2-enyl]phenyl]thiourea?
1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-(trifluoromethyl)-5-[(E)-3-(2,3,6-trifluorophenyl)prop-2-enyl]phenyl]thiourea has a molecular weight of 515.57 g/mol, XLogP of 6.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-(trifluoromethyl)-5-[(E)-3-(2,3,6-trifluorophenyl)prop-2-enyl]phenyl]thiourea is sourced from PubChem (CID 166946274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).