1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-phenyl-2-piperidin-1-ylethyl]thiourea

C22H23F6N3S — CID 102260541

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-phenyl-2-piperidin-1-ylethyl]thiourea
SMILESFC(F)(F)c1cc(NC(=S)N[C@H](CN2CCCCC2)c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H23F6N3S/c23-21(24,25)16-11-17(22(26,27)28)13-18(12-16)29-20(32)30-19(15-7-3-1-4-8-15)14-31-9-5-2-6-10-31/h1,3-4,7-8,11-13,19H,2,5-6,9-10,14H2,(H2,29,30,32)/t19-/m1/s1
InChIKeyFSZFSWZKPKYDMA-LJQANCHMSA-N
MW475.50 g/mol
LogP6.24
Rot. Bonds5

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-phenyl-2-piperidin-1-ylethyl]thiourea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-phenyl-2-piperidin-1-ylethyl]thiourea (PubChem CID 102260541) has the molecular formula C22H23F6N3S and a molecular weight of 475.50 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-phenyl-2-piperidin-1-ylethyl]thiourea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-phenyl-2-piperidin-1-ylethyl]thiourea
PubChem CID102260541
Molecular FormulaC22H23F6N3S
Molecular Weight475.50 g/mol
Exact Mass475.15
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-phenyl-2-piperidin-1-ylethyl]thiourea
SMILESFC(F)(F)c1cc(NC(=S)N[C@H](CN2CCCCC2)c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H23F6N3S/c23-21(24,25)16-11-17(22(26,27)28)13-18(12-16)29-20(32)30-19(15-7-3-1-4-8-15)14-31-9-5-2-6-10-31/h1,3-4,7-8,11-13,19H,2,5-6,9-10,14H2,(H2,29,30,32)/t19-/m1/s1
InChIKeyFSZFSWZKPKYDMA-LJQANCHMSA-N
XLogP6.24
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 56.24
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-[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-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-pyrrolidin-1-ylbutan-2-yl]thiourea
CID 138965657
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R)-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1,2-diphenylethyl]thiourea
CID 155445967
1-[(1R)-3-methyl-1-phenylbutyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100653824
1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100654333
2-oxo-N-(1-phenyl-2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 155953730
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-(dimethylamino)-1,2-diphenylethyl]thiourea
CID 124652922
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]thiourea
CID 101377090
2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3-phenylpropanoic acid
CID 74594694
4-benzhydryl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 4671158
1-(2-fluorophenyl)-3-[(1S)-2-morpholin-4-yl-1-phenylethyl]thiourea
CID 8564030
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-4-[[[[(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4-phenylbutyl]amino]-piperidin-1-ylmethylidene]amino]-1-phenylbutan-2-yl]thiourea
CID 139254958

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-phenyl-2-piperidin-1-ylethyl]thiourea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-phenyl-2-piperidin-1-ylethyl]thiourea (CID 102260541) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-phenyl-2-piperidin-1-ylethyl]thiourea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-phenyl-2-piperidin-1-ylethyl]thiourea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-phenyl-2-piperidin-1-ylethyl]thiourea is FC(F)(F)c1cc(NC(=S)N[C@H](CN2CCCCC2)c2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-phenyl-2-piperidin-1-ylethyl]thiourea?
The InChIKey is FSZFSWZKPKYDMA-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23F6N3S/c23-21(24,25)16-11-17(22(26,27)28)13-18(12-16)29-20(32)30-19(15-7-3-1-4-8-15)14-31-9-5-2-6-10-31/h1,3-4,7-8,11-13,19H,2,5-6,9-10,14H2,(H2,29,30,32)/t19-/m1/s1.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-phenyl-2-piperidin-1-ylethyl]thiourea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-phenyl-2-piperidin-1-ylethyl]thiourea has a molecular weight of 475.50 g/mol, XLogP of 6.24, 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(trifluoromethyl)phenyl]-3-[(1S)-1-phenyl-2-piperidin-1-ylethyl]thiourea is sourced from PubChem (CID 102260541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).