1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R)-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1,2-diphenylethyl]thiourea

C32H23F12N3S — CID 155445967

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R)-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1,2-diphenylethyl]thiourea
SMILESFC(F)(F)c1cc(CNC(c2ccccc2)[C@H](NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H23F12N3S/c33-29(34,35)21-11-18(12-22(13-21)30(36,37)38)17-45-26(19-7-3-1-4-8-19)27(20-9-5-2-6-10-20)47-28(48)46-25-15-23(31(39,40)41)14-24(16-25)32(42,43)44/h1-16,26-27,45H,17H2,(H2,46,47,48)/t26?,27-/m1/s1
InChIKeyANSWXCIUSZPTDP-SSYAZFEXSA-N
MW709.60 g/mol
LogP10.32
Rot. Bonds8

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R)-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1,2-diphenylethyl]thiourea (PubChem CID 155445967) has the molecular formula C32H23F12N3S and a molecular weight of 709.60 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R)-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1,2-diphenylethyl]thiourea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R)-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1,2-diphenylethyl]thiourea
PubChem CID155445967
Molecular FormulaC32H23F12N3S
Molecular Weight709.60 g/mol
Exact Mass709.14
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R)-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1,2-diphenylethyl]thiourea
SMILESFC(F)(F)c1cc(CNC(c2ccccc2)[C@H](NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H23F12N3S/c33-29(34,35)21-11-18(12-22(13-21)30(36,37)38)17-45-26(19-7-3-1-4-8-19)27(20-9-5-2-6-10-20)47-28(48)46-25-15-23(31(39,40)41)14-24(16-25)32(42,43)44/h1-16,26-27,45H,17H2,(H2,46,47,48)/t26?,27-/m1/s1
InChIKeyANSWXCIUSZPTDP-SSYAZFEXSA-N
XLogP10.32
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.60
LogP ≤ 510.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]thiourea
CID 163335507
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-(dimethylamino)-1,2-diphenylethyl]thiourea
CID 124652922
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CID 101377090
2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoic acid
CID 74594694
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-phenyl-2-piperidin-1-ylethyl]thiourea
CID 102260541
N-[(1S,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide
CID 102054815
(2S)-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]pyrrolidine-2-carboxamide
CID 56601826
1-[(1R)-3-methyl-1-phenylbutyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100653824
1-anilino-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 2731554
(2S)-N,N-dibenzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3,3-dimethylbutanamide
CID 135024080
(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N,3-dimethyl-N-[(1S)-1-phenylpropyl]butanamide
CID 135331948
(2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-N-(2,4-difluorophenyl)-2-phenylacetamide
CID 146014432

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R)-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1,2-diphenylethyl]thiourea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R)-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1,2-diphenylethyl]thiourea (CID 155445967) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R)-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1,2-diphenylethyl]thiourea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R)-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1,2-diphenylethyl]thiourea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R)-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1,2-diphenylethyl]thiourea is FC(F)(F)c1cc(CNC(c2ccccc2)[C@H](NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R)-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1,2-diphenylethyl]thiourea?
The InChIKey is ANSWXCIUSZPTDP-SSYAZFEXSA-N. The full InChI is InChI=1S/C32H23F12N3S/c33-29(34,35)21-11-18(12-22(13-21)30(36,37)38)17-45-26(19-7-3-1-4-8-19)27(20-9-5-2-6-10-20)47-28(48)46-25-15-23(31(39,40)41)14-24(16-25)32(42,43)44/h1-16,26-27,45H,17H2,(H2,46,47,48)/t26?,27-/m1/s1.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R)-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1,2-diphenylethyl]thiourea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R)-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1,2-diphenylethyl]thiourea has a molecular weight of 709.60 g/mol, XLogP of 10.32, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R)-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1,2-diphenylethyl]thiourea is sourced from PubChem (CID 155445967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).