cyclohexyl 4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoate

C24H28N2O4S — CID 17128785

IUPACcyclohexyl 4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoate
SMILESCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)OC3CCCCC3)cc2)cc1
InChIInChI=1S/C24H28N2O4S/c1-16(2)29-21-14-10-17(11-15-21)22(27)26-24(31)25-19-12-8-18(9-13-19)23(28)30-20-6-4-3-5-7-20/h8-16,20H,3-7H2,1-2H3,(H2,25,26,27,31)
InChIKeyUDNRMMQEQNRLNS-UHFFFAOYSA-N
MW440.57 g/mol
LogP5.09
Rot. Bonds6

About cyclohexyl 4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoate

cyclohexyl 4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoate (PubChem CID 17128785) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is cyclohexyl 4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namecyclohexyl 4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoate
PubChem CID17128785
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Namecyclohexyl 4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoate
SMILESCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)OC3CCCCC3)cc2)cc1
InChIInChI=1S/C24H28N2O4S/c1-16(2)29-21-14-10-17(11-15-21)22(27)26-24(31)25-19-12-8-18(9-13-19)23(28)30-20-6-4-3-5-7-20/h8-16,20H,3-7H2,1-2H3,(H2,25,26,27,31)
InChIKeyUDNRMMQEQNRLNS-UHFFFAOYSA-N
XLogP5.09
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17137887
N-[(4-methylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 823882
4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 4952176
N-[(4-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952309
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17160769
cyclohexyl 4-[2-(4-tert-butylphenoxy)propanoylamino]benzoate
CID 19203455
cyclohexyl 4-(pentanoylcarbamothioylamino)benzoate
CID 19187732
methyl 4-[[4-(2-cyclohexylethoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178646
cyclohexyl 4-[(4-propoxybenzoyl)amino]benzoate
CID 17128650
N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 1048185
cyclohexyl 4-[(4-fluorobenzoyl)amino]benzoate
CID 17128629
cyclododecyl 4-acetamidobenzoate
CID 3973983

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoate?
The IUPAC name of cyclohexyl 4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoate (CID 17128785) is cyclohexyl 4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for cyclohexyl 4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for cyclohexyl 4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoate is CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)OC3CCCCC3)cc2)cc1.
What is the InChIKey of cyclohexyl 4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoate?
The InChIKey is UDNRMMQEQNRLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-16(2)29-21-14-10-17(11-15-21)22(27)26-24(31)25-19-12-8-18(9-13-19)23(28)30-20-6-4-3-5-7-20/h8-16,20H,3-7H2,1-2H3,(H2,25,26,27,31).
What are the key properties of cyclohexyl 4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoate?
cyclohexyl 4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoate has a molecular weight of 440.57 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 17128785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).