cyclohexyl 4-(pentanoylcarbamothioylamino)benzoate

C19H26N2O3S — CID 19187732

IUPACcyclohexyl 4-(pentanoylcarbamothioylamino)benzoate
SMILESCCCCC(=O)NC(=S)Nc1ccc(C(=O)OC2CCCCC2)cc1
InChIInChI=1S/C19H26N2O3S/c1-2-3-9-17(22)21-19(25)20-15-12-10-14(11-13-15)18(23)24-16-7-5-4-6-8-16/h10-13,16H,2-9H2,1H3,(H2,20,21,22,25)
InChIKeyMIBNBGGAGUTTBN-UHFFFAOYSA-N
MW362.50 g/mol
LogP4.18
Rot. Bonds6

About cyclohexyl 4-(pentanoylcarbamothioylamino)benzoate

cyclohexyl 4-(pentanoylcarbamothioylamino)benzoate (PubChem CID 19187732) has the molecular formula C19H26N2O3S and a molecular weight of 362.50 g/mol. Its IUPAC name is cyclohexyl 4-(pentanoylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namecyclohexyl 4-(pentanoylcarbamothioylamino)benzoate
PubChem CID19187732
Molecular FormulaC19H26N2O3S
Molecular Weight362.50 g/mol
Exact Mass362.17
IUPAC Namecyclohexyl 4-(pentanoylcarbamothioylamino)benzoate
SMILESCCCCC(=O)NC(=S)Nc1ccc(C(=O)OC2CCCCC2)cc1
InChIInChI=1S/C19H26N2O3S/c1-2-3-9-17(22)21-19(25)20-15-12-10-14(11-13-15)18(23)24-16-7-5-4-6-8-16/h10-13,16H,2-9H2,1H3,(H2,20,21,22,25)
InChIKeyMIBNBGGAGUTTBN-UHFFFAOYSA-N
XLogP4.18
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(pentanoylcarbamothioylamino)benzoate
CID 4925700
N-[(4-acetylphenyl)carbamothioyl]tetradecanamide
CID 54791973
propyl 4-(tetradecanoylcarbamothioylamino)benzoate
CID 54791851
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]tetradecanamide
CID 54791321
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]hexanamide
CID 17137889
cyclododecyl 4-acetamidobenzoate
CID 3973983
cyclohexyl 4-[(2-aminoacetyl)amino]benzoate
CID 110459441
cyclohexyl 4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoate
CID 17128785
N-[(4-acetamidophenyl)carbamothioyl]pentanamide
CID 4925620
N-[(4-fluorophenyl)carbamothioyl]tetradecanamide
CID 54792031
N-[[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]pentanamide
CID 8543982
4-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide
CID 26158462

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-(pentanoylcarbamothioylamino)benzoate?
The IUPAC name of cyclohexyl 4-(pentanoylcarbamothioylamino)benzoate (CID 19187732) is cyclohexyl 4-(pentanoylcarbamothioylamino)benzoate.
What is the SMILES notation for cyclohexyl 4-(pentanoylcarbamothioylamino)benzoate?
The canonical SMILES for cyclohexyl 4-(pentanoylcarbamothioylamino)benzoate is CCCCC(=O)NC(=S)Nc1ccc(C(=O)OC2CCCCC2)cc1.
What is the InChIKey of cyclohexyl 4-(pentanoylcarbamothioylamino)benzoate?
The InChIKey is MIBNBGGAGUTTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3S/c1-2-3-9-17(22)21-19(25)20-15-12-10-14(11-13-15)18(23)24-16-7-5-4-6-8-16/h10-13,16H,2-9H2,1H3,(H2,20,21,22,25).
What are the key properties of cyclohexyl 4-(pentanoylcarbamothioylamino)benzoate?
cyclohexyl 4-(pentanoylcarbamothioylamino)benzoate has a molecular weight of 362.50 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-(pentanoylcarbamothioylamino)benzoate is sourced from PubChem (CID 19187732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).