1-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]cyclohexyl]methyl]cyclohexyl]thiourea

C27H34F2N4S2 — CID 4137701

IUPAC1-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]cyclohexyl]methyl]cyclohexyl]thiourea
SMILESFc1ccc(NC(=S)NC2CCC(CC3CCC(NC(=S)Nc4ccc(F)cc4)CC3)CC2)cc1
InChIInChI=1S/C27H34F2N4S2/c28-20-5-13-24(14-6-20)32-26(34)30-22-9-1-18(2-10-22)17-19-3-11-23(12-4-19)31-27(35)33-25-15-7-21(29)8-16-25/h5-8,13-16,18-19,22-23H,1-4,9-12,17H2,(H2,30,32,34)(H2,31,33,35)
InChIKeyNNUDKPLKHCGAFO-UHFFFAOYSA-N
MW516.73 g/mol
LogP6.75
Rot. Bonds6

About 1-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]cyclohexyl]methyl]cyclohexyl]thiourea

1-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]cyclohexyl]methyl]cyclohexyl]thiourea (PubChem CID 4137701) has the molecular formula C27H34F2N4S2 and a molecular weight of 516.73 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]cyclohexyl]methyl]cyclohexyl]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]cyclohexyl]methyl]cyclohexyl]thiourea
PubChem CID4137701
Molecular FormulaC27H34F2N4S2
Molecular Weight516.73 g/mol
Exact Mass516.22
IUPAC Name1-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]cyclohexyl]methyl]cyclohexyl]thiourea
SMILESFc1ccc(NC(=S)NC2CCC(CC3CCC(NC(=S)Nc4ccc(F)cc4)CC3)CC2)cc1
InChIInChI=1S/C27H34F2N4S2/c28-20-5-13-24(14-6-20)32-26(34)30-22-9-1-18(2-10-22)17-19-3-11-23(12-4-19)31-27(35)33-25-15-7-21(29)8-16-25/h5-8,13-16,18-19,22-23H,1-4,9-12,17H2,(H2,30,32,34)(H2,31,33,35)
InChIKeyNNUDKPLKHCGAFO-UHFFFAOYSA-N
XLogP6.75
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.73
LogP ≤ 56.75
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

1-cyclopropyl-3-(4-fluorophenyl)urea
CID 840492
1-(1-benzylpiperidin-1-ium-4-yl)-3-(4-fluorophenyl)thiourea
CID 7469935
1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-fluorophenyl)thiourea
CID 914747
2-(cyclopropylamino)-N-(4-fluorophenyl)-2-sulfanylideneacetamide
CID 10130948
1-(4-fluorophenyl)-3-[(1R,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]thiourea
CID 1461031
1-cyclopropyl-3-(4-phenylphenyl)thiourea
CID 7942442
1-phenyl-3-(4-propylcyclohexyl)thiourea
CID 115591592
1-cyclopropyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19677201
1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea
CID 8762593
1-(4-chlorophenyl)-3-cyclododecylthiourea
CID 17263329
1-[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl]-3-(4-fluorophenyl)thiourea
CID 8762589
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-fluorophenyl)thiourea
CID 11922926

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]cyclohexyl]methyl]cyclohexyl]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]cyclohexyl]methyl]cyclohexyl]thiourea (CID 4137701) is 1-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]cyclohexyl]methyl]cyclohexyl]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]cyclohexyl]methyl]cyclohexyl]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]cyclohexyl]methyl]cyclohexyl]thiourea is Fc1ccc(NC(=S)NC2CCC(CC3CCC(NC(=S)Nc4ccc(F)cc4)CC3)CC2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]cyclohexyl]methyl]cyclohexyl]thiourea?
The InChIKey is NNUDKPLKHCGAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N4S2/c28-20-5-13-24(14-6-20)32-26(34)30-22-9-1-18(2-10-22)17-19-3-11-23(12-4-19)31-27(35)33-25-15-7-21(29)8-16-25/h5-8,13-16,18-19,22-23H,1-4,9-12,17H2,(H2,30,32,34)(H2,31,33,35).
What are the key properties of 1-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]cyclohexyl]methyl]cyclohexyl]thiourea?
1-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]cyclohexyl]methyl]cyclohexyl]thiourea has a molecular weight of 516.73 g/mol, XLogP of 6.75, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]cyclohexyl]methyl]cyclohexyl]thiourea is sourced from PubChem (CID 4137701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).