1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(4S,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]thiourea

C40H34F6N2O3S — CID 102342522

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(4S,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]thiourea
SMILESCC1(C)O[C@@H](C(O)(c2ccccc2)c2ccccc2)[C@H](C(NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C40H34F6N2O3S/c1-36(2)50-33(34(51-36)38(49,28-19-11-5-12-20-28)29-21-13-6-14-22-29)37(26-15-7-3-8-16-26,27-17-9-4-10-18-27)48-35(52)47-32-24-30(39(41,42)43)23-31(25-32)40(44,45)46/h3-25,33-34,49H,1-2H3,(H2,47,48,52)/t33-,34-/m1/s1
InChIKeyQOUCTOFWFOWBKR-KKLWWLSJSA-N
MW736.78 g/mol
LogP9.41
Rot. Bonds8

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(4S,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]thiourea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(4S,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]thiourea (PubChem CID 102342522) has the molecular formula C40H34F6N2O3S and a molecular weight of 736.78 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(4S,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]thiourea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(4S,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]thiourea
PubChem CID102342522
Molecular FormulaC40H34F6N2O3S
Molecular Weight736.78 g/mol
Exact Mass736.22
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(4S,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]thiourea
SMILESCC1(C)O[C@@H](C(O)(c2ccccc2)c2ccccc2)[C@H](C(NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C40H34F6N2O3S/c1-36(2)50-33(34(51-36)38(49,28-19-11-5-12-20-28)29-21-13-6-14-22-29)37(26-15-7-3-8-16-26,27-17-9-4-10-18-27)48-35(52)47-32-24-30(39(41,42)43)23-31(25-32)40(44,45)46/h3-25,33-34,49H,1-2H3,(H2,47,48,52)/t33-,34-/m1/s1
InChIKeyQOUCTOFWFOWBKR-KKLWWLSJSA-N
XLogP9.41
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.78
LogP ≤ 59.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-tert-butylthiourea
CID 2797638
1-anilino-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 2731554
1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(4S,5S)-5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]thiourea
CID 102342523
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]thiourea
CID 163335507
phenyl N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]carbamate
CID 2820524
1-[3-bromo-5-(trifluoromethyl)phenyl]-3-phenylthiourea
CID 115662379
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-phenylthiourea
CID 116699288
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea
CID 19649262
N-[3,5-bis(trifluoromethyl)phenyl]-N'-(2-phenylpropan-2-yl)oxamide
CID 100722444
[5-[bis(3,5-difluorophenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,5-difluorophenyl)methanol
CID 10348764
1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 18543145

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(4S,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]thiourea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(4S,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]thiourea (CID 102342522) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(4S,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]thiourea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(4S,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]thiourea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(4S,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]thiourea is CC1(C)O[C@@H](C(O)(c2ccccc2)c2ccccc2)[C@H](C(NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(4S,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]thiourea?
The InChIKey is QOUCTOFWFOWBKR-KKLWWLSJSA-N. The full InChI is InChI=1S/C40H34F6N2O3S/c1-36(2)50-33(34(51-36)38(49,28-19-11-5-12-20-28)29-21-13-6-14-22-29)37(26-15-7-3-8-16-26,27-17-9-4-10-18-27)48-35(52)47-32-24-30(39(41,42)43)23-31(25-32)40(44,45)46/h3-25,33-34,49H,1-2H3,(H2,47,48,52)/t33-,34-/m1/s1.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(4S,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]thiourea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(4S,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]thiourea has a molecular weight of 736.78 g/mol, XLogP of 9.41, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(4S,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl]thiourea is sourced from PubChem (CID 102342522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).