1-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[(1R,2R)-2-(dimethylamino)cyclohexyl]thiourea

C31H27F12N3S — CID 102154821

IUPAC1-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[(1R,2R)-2-(dimethylamino)cyclohexyl]thiourea
SMILESCN(C)[C@@H]1CCCC[C@H]1NC(=S)Nc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C31H27F12N3S/c1-46(2)26-6-4-3-5-25(26)45-27(47)44-24-12-16(18-8-20(28(32,33)34)14-21(9-18)29(35,36)37)7-17(13-24)19-10-22(30(38,39)40)15-23(11-19)31(41,42)43/h7-15,25-26H,3-6H2,1-2H3,(H2,44,45,47)/t25-,26-/m1/s1
InChIKeyDYTDRTALZWSSII-CLJLJLNGSA-N
MW701.62 g/mol
LogP10.26
Rot. Bonds5

About 1-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[(1R,2R)-2-(dimethylamino)cyclohexyl]thiourea

1-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[(1R,2R)-2-(dimethylamino)cyclohexyl]thiourea (PubChem CID 102154821) has the molecular formula C31H27F12N3S and a molecular weight of 701.62 g/mol. Its IUPAC name is 1-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[(1R,2R)-2-(dimethylamino)cyclohexyl]thiourea.

Molecular Properties

Compound Name1-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[(1R,2R)-2-(dimethylamino)cyclohexyl]thiourea
PubChem CID102154821
Molecular FormulaC31H27F12N3S
Molecular Weight701.62 g/mol
Exact Mass701.17
IUPAC Name1-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[(1R,2R)-2-(dimethylamino)cyclohexyl]thiourea
SMILESCN(C)[C@@H]1CCCC[C@H]1NC(=S)Nc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C31H27F12N3S/c1-46(2)26-6-4-3-5-25(26)45-27(47)44-24-12-16(18-8-20(28(32,33)34)14-21(9-18)29(35,36)37)7-17(13-24)19-10-22(30(38,39)40)15-23(11-19)31(41,42)43/h7-15,25-26H,3-6H2,1-2H3,(H2,44,45,47)/t25-,26-/m1/s1
InChIKeyDYTDRTALZWSSII-CLJLJLNGSA-N
XLogP10.26
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.62
LogP ≤ 510.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea
CID 87414248
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]thiourea
CID 10146302
N-acetyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]acetamide
CID 102307608
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(methylamino)cyclohexyl]thiourea
CID 89376069
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(dipentylamino)cyclohexyl]thiourea
CID 102593441
1-[(1S,2S)-2-[2-hydroxyethyl(methyl)amino]cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea
CID 118684831
5-acetyloxypentyl 3-[[(1R,2R)-2-(dimethylamino)cyclohexyl]carbamothioylamino]-5-(trifluoromethyl)benzoate
CID 134973945
1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-(trifluoromethyl)-5-[(E)-3-(2,3,6-trifluorophenyl)prop-2-enyl]phenyl]thiourea
CID 166946274
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2S)-2-(dimethylamino)cyclohexyl]-1-sulfanylurea
CID 87399458
N-[2-(dimethylamino)cyclohexyl]-4-(trifluoromethyl)benzamide
CID 23349714
1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[(1R)-2,2,2-trifluoro-1-phenylethyl]thiourea
CID 132580566
1-(2-methylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19652578

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[(1R,2R)-2-(dimethylamino)cyclohexyl]thiourea?
The IUPAC name of 1-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[(1R,2R)-2-(dimethylamino)cyclohexyl]thiourea (CID 102154821) is 1-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[(1R,2R)-2-(dimethylamino)cyclohexyl]thiourea.
What is the SMILES notation for 1-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[(1R,2R)-2-(dimethylamino)cyclohexyl]thiourea?
The canonical SMILES for 1-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[(1R,2R)-2-(dimethylamino)cyclohexyl]thiourea is CN(C)[C@@H]1CCCC[C@H]1NC(=S)Nc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[(1R,2R)-2-(dimethylamino)cyclohexyl]thiourea?
The InChIKey is DYTDRTALZWSSII-CLJLJLNGSA-N. The full InChI is InChI=1S/C31H27F12N3S/c1-46(2)26-6-4-3-5-25(26)45-27(47)44-24-12-16(18-8-20(28(32,33)34)14-21(9-18)29(35,36)37)7-17(13-24)19-10-22(30(38,39)40)15-23(11-19)31(41,42)43/h7-15,25-26H,3-6H2,1-2H3,(H2,44,45,47)/t25-,26-/m1/s1.
What are the key properties of 1-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[(1R,2R)-2-(dimethylamino)cyclohexyl]thiourea?
1-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[(1R,2R)-2-(dimethylamino)cyclohexyl]thiourea has a molecular weight of 701.62 g/mol, XLogP of 10.26, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[(1R,2R)-2-(dimethylamino)cyclohexyl]thiourea is sourced from PubChem (CID 102154821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).