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

C32H22F12N4S2 — CID 163335507

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]thiourea
SMILESFC(F)(F)c1cc(NC(=S)N[C@H](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/C32H22F12N4S2/c33-29(34,35)19-11-20(30(36,37)38)14-23(13-19)45-27(49)47-25(17-7-3-1-4-8-17)26(18-9-5-2-6-10-18)48-28(50)46-24-15-21(31(39,40)41)12-22(16-24)32(42,43)44/h1-16,25-26H,(H2,45,47,49)(H2,46,48,50)/t25-,26+
InChIKeyIUKNKFBADHHIQJ-WMPKNSHKSA-N
MW754.67 g/mol
LogP10.52
Rot. Bonds7

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]thiourea (PubChem CID 163335507) has the molecular formula C32H22F12N4S2 and a molecular weight of 754.67 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]thiourea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]thiourea
PubChem CID163335507
Molecular FormulaC32H22F12N4S2
Molecular Weight754.67 g/mol
Exact Mass754.11
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]thiourea
SMILESFC(F)(F)c1cc(NC(=S)N[C@H](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/C32H22F12N4S2/c33-29(34,35)19-11-20(30(36,37)38)14-23(13-19)45-27(49)47-25(17-7-3-1-4-8-17)26(18-9-5-2-6-10-18)48-28(50)46-24-15-21(31(39,40)41)12-22(16-24)32(42,43)44/h1-16,25-26H,(H2,45,47,49)(H2,46,48,50)/t25-,26+
InChIKeyIUKNKFBADHHIQJ-WMPKNSHKSA-N
XLogP10.52
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.67
LogP ≤ 510.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]thiourea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]thiourea (CID 163335507) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]thiourea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]thiourea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]thiourea is FC(F)(F)c1cc(NC(=S)N[C@H](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,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]thiourea?
The InChIKey is IUKNKFBADHHIQJ-WMPKNSHKSA-N. The full InChI is InChI=1S/C32H22F12N4S2/c33-29(34,35)19-11-20(30(36,37)38)14-23(13-19)45-27(49)47-25(17-7-3-1-4-8-17)26(18-9-5-2-6-10-18)48-28(50)46-24-15-21(31(39,40)41)12-22(16-24)32(42,43)44/h1-16,25-26H,(H2,45,47,49)(H2,46,48,50)/t25-,26+.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]thiourea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]thiourea has a molecular weight of 754.67 g/mol, XLogP of 10.52, 7 rotatable bonds, 4 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,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]thiourea is sourced from PubChem (CID 163335507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).