5-acetyloxypentyl 3-[[(1R,2R)-2-(dimethylamino)cyclohexyl]carbamothioylamino]-5-(trifluoromethyl)benzoate

C24H34F3N3O4S — CID 134973945

IUPAC5-acetyloxypentyl 3-[[(1R,2R)-2-(dimethylamino)cyclohexyl]carbamothioylamino]-5-(trifluoromethyl)benzoate
SMILESCC(=O)OCCCCCOC(=O)c1cc(NC(=S)N[C@@H]2CCCC[C@H]2N(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C24H34F3N3O4S/c1-16(31)33-11-7-4-8-12-34-22(32)17-13-18(24(25,26)27)15-19(14-17)28-23(35)29-20-9-5-6-10-21(20)30(2)3/h13-15,20-21H,4-12H2,1-3H3,(H2,28,29,35)/t20-,21-/m1/s1
InChIKeyFSUNBLXQKMACMG-NHCUHLMSSA-N
MW517.61 g/mol
LogP4.75
Rot. Bonds10

About 5-acetyloxypentyl 3-[[(1R,2R)-2-(dimethylamino)cyclohexyl]carbamothioylamino]-5-(trifluoromethyl)benzoate

5-acetyloxypentyl 3-[[(1R,2R)-2-(dimethylamino)cyclohexyl]carbamothioylamino]-5-(trifluoromethyl)benzoate (PubChem CID 134973945) has the molecular formula C24H34F3N3O4S and a molecular weight of 517.61 g/mol. Its IUPAC name is 5-acetyloxypentyl 3-[[(1R,2R)-2-(dimethylamino)cyclohexyl]carbamothioylamino]-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name5-acetyloxypentyl 3-[[(1R,2R)-2-(dimethylamino)cyclohexyl]carbamothioylamino]-5-(trifluoromethyl)benzoate
PubChem CID134973945
Molecular FormulaC24H34F3N3O4S
Molecular Weight517.61 g/mol
Exact Mass517.22
IUPAC Name5-acetyloxypentyl 3-[[(1R,2R)-2-(dimethylamino)cyclohexyl]carbamothioylamino]-5-(trifluoromethyl)benzoate
SMILESCC(=O)OCCCCCOC(=O)c1cc(NC(=S)N[C@@H]2CCCC[C@H]2N(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C24H34F3N3O4S/c1-16(31)33-11-7-4-8-12-34-22(32)17-13-18(24(25,26)27)15-19(14-17)28-23(35)29-20-9-5-6-10-21(20)30(2)3/h13-15,20-21H,4-12H2,1-3H3,(H2,28,29,35)/t20-,21-/m1/s1
InChIKeyFSUNBLXQKMACMG-NHCUHLMSSA-N
XLogP4.75
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-acetyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]acetamide
CID 102307608
1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea
CID 87414248
1-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-[(1R,2R)-2-(dimethylamino)cyclohexyl]thiourea
CID 102154821
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(dipentylamino)cyclohexyl]thiourea
CID 102593441
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]thiourea
CID 10146302
1-[(1S,2S)-2-[2-hydroxyethyl(methyl)amino]cyclohexyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]thiourea
CID 118684831
1-[(1R,2R)-2-(dimethylamino)cyclohexyl]-3-[3-(trifluoromethyl)-5-[(E)-3-(2,3,6-trifluorophenyl)prop-2-enyl]phenyl]thiourea
CID 166946274
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(methylamino)cyclohexyl]thiourea
CID 89376069
N-[2-(dimethylamino)cyclohexyl]-4-(trifluoromethyl)benzamide
CID 23349714
3-acetamido-N-[2-(aminomethyl)cyclopentyl]-5-(trifluoromethyl)benzamide
CID 119602942
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2S)-2-(dimethylamino)cyclohexyl]-1-sulfanylurea
CID 87399458
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 4280884

Frequently Asked Questions

What is the IUPAC name of 5-acetyloxypentyl 3-[[(1R,2R)-2-(dimethylamino)cyclohexyl]carbamothioylamino]-5-(trifluoromethyl)benzoate?
The IUPAC name of 5-acetyloxypentyl 3-[[(1R,2R)-2-(dimethylamino)cyclohexyl]carbamothioylamino]-5-(trifluoromethyl)benzoate (CID 134973945) is 5-acetyloxypentyl 3-[[(1R,2R)-2-(dimethylamino)cyclohexyl]carbamothioylamino]-5-(trifluoromethyl)benzoate.
What is the SMILES notation for 5-acetyloxypentyl 3-[[(1R,2R)-2-(dimethylamino)cyclohexyl]carbamothioylamino]-5-(trifluoromethyl)benzoate?
The canonical SMILES for 5-acetyloxypentyl 3-[[(1R,2R)-2-(dimethylamino)cyclohexyl]carbamothioylamino]-5-(trifluoromethyl)benzoate is CC(=O)OCCCCCOC(=O)c1cc(NC(=S)N[C@@H]2CCCC[C@H]2N(C)C)cc(C(F)(F)F)c1.
What is the InChIKey of 5-acetyloxypentyl 3-[[(1R,2R)-2-(dimethylamino)cyclohexyl]carbamothioylamino]-5-(trifluoromethyl)benzoate?
The InChIKey is FSUNBLXQKMACMG-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H34F3N3O4S/c1-16(31)33-11-7-4-8-12-34-22(32)17-13-18(24(25,26)27)15-19(14-17)28-23(35)29-20-9-5-6-10-21(20)30(2)3/h13-15,20-21H,4-12H2,1-3H3,(H2,28,29,35)/t20-,21-/m1/s1.
What are the key properties of 5-acetyloxypentyl 3-[[(1R,2R)-2-(dimethylamino)cyclohexyl]carbamothioylamino]-5-(trifluoromethyl)benzoate?
5-acetyloxypentyl 3-[[(1R,2R)-2-(dimethylamino)cyclohexyl]carbamothioylamino]-5-(trifluoromethyl)benzoate has a molecular weight of 517.61 g/mol, XLogP of 4.75, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyloxypentyl 3-[[(1R,2R)-2-(dimethylamino)cyclohexyl]carbamothioylamino]-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 134973945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).