1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[4-(trifluoromethyl)phenyl]thiourea

C28H33F3N4S — CID 44534372

IUPAC1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccc(NC(=S)NC2CCC(CN3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1
InChIInChI=1S/C28H33F3N4S/c29-28(30,31)21-7-11-23(12-8-21)34-27(36)33-22-9-5-19(6-10-22)18-35-15-13-20(14-16-35)25-17-32-26-4-2-1-3-24(25)26/h1-4,7-8,11-12,17,19-20,22,32H,5-6,9-10,13-16,18H2,(H2,33,34,36)
InChIKeyDHGGXQSYHCUQKV-UHFFFAOYSA-N
MW514.66 g/mol
LogP6.91
Rot. Bonds5

About 1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[4-(trifluoromethyl)phenyl]thiourea

1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[4-(trifluoromethyl)phenyl]thiourea (PubChem CID 44534372) has the molecular formula C28H33F3N4S and a molecular weight of 514.66 g/mol. Its IUPAC name is 1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[4-(trifluoromethyl)phenyl]thiourea
PubChem CID44534372
Molecular FormulaC28H33F3N4S
Molecular Weight514.66 g/mol
Exact Mass514.24
IUPAC Name1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccc(NC(=S)NC2CCC(CN3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1
InChIInChI=1S/C28H33F3N4S/c29-28(30,31)21-7-11-23(12-8-21)34-27(36)33-22-9-5-19(6-10-22)18-35-15-13-20(14-16-35)25-17-32-26-4-2-1-3-24(25)26/h1-4,7-8,11-12,17,19-20,22,32H,5-6,9-10,13-16,18H2,(H2,33,34,36)
InChIKeyDHGGXQSYHCUQKV-UHFFFAOYSA-N
XLogP6.91
TPSA43.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.66
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[4-(trifluoromethyl)phenyl]thiourea with MolForge

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Related Compounds

(E)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 44533929
3-(2-bromophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide
CID 44534103
1-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 155248386
(E)-3-(2,3-dichlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide
CID 45481428
5-(2,4-difluorophenyl)-2-hydroxy-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]benzamide
CID 44534092
3-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-1H-indole
CID 67753310
2-[4-(1H-indol-3-yl)piperidin-1-yl]ethanethiol
CID 116997210
3-[1-[3-(1H-indol-3-yloxy)propyl]piperidin-4-yl]-6-(trifluoromethyl)-1H-indole
CID 67762256
2-[4-(1H-indol-3-yl)piperidin-1-yl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 55498493
1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100641487
(E)-3-(2-chlorophenyl)-N-[4-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide
CID 44534307
1-anilino-3-[4-(1H-indol-3-yl)piperidin-1-yl]propan-2-ol
CID 23392120

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[4-(trifluoromethyl)phenyl]thiourea (CID 44534372) is 1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[4-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1ccc(NC(=S)NC2CCC(CN3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1.
What is the InChIKey of 1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is DHGGXQSYHCUQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4S/c29-28(30,31)21-7-11-23(12-8-21)34-27(36)33-22-9-5-19(6-10-22)18-35-15-13-20(14-16-35)25-17-32-26-4-2-1-3-24(25)26/h1-4,7-8,11-12,17,19-20,22,32H,5-6,9-10,13-16,18H2,(H2,33,34,36).
What are the key properties of 1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 514.66 g/mol, XLogP of 6.91, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-[4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 44534372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).