methyl 4-(cyclopentylcarbamothioylcarbamoyl)benzoate

C15H18N2O3S — CID 17178596

IUPACmethyl 4-(cyclopentylcarbamothioylcarbamoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(=S)NC2CCCC2)cc1
InChIInChI=1S/C15H18N2O3S/c1-20-14(19)11-8-6-10(7-9-11)13(18)17-15(21)16-12-4-2-3-5-12/h6-9,12H,2-5H2,1H3,(H2,16,17,18,21)
InChIKeyNZEWNDNEAKHDIR-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.02
Rot. Bonds3

About methyl 4-(cyclopentylcarbamothioylcarbamoyl)benzoate

methyl 4-(cyclopentylcarbamothioylcarbamoyl)benzoate (PubChem CID 17178596) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is methyl 4-(cyclopentylcarbamothioylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(cyclopentylcarbamothioylcarbamoyl)benzoate
PubChem CID17178596
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Namemethyl 4-(cyclopentylcarbamothioylcarbamoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(=S)NC2CCCC2)cc1
InChIInChI=1S/C15H18N2O3S/c1-20-14(19)11-8-6-10(7-9-11)13(18)17-15(21)16-12-4-2-3-5-12/h6-9,12H,2-5H2,1H3,(H2,16,17,18,21)
InChIKeyNZEWNDNEAKHDIR-UHFFFAOYSA-N
XLogP2.02
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.02
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

N-(cyclohexylcarbamothioyl)-4-methylbenzamide
CID 923682
N-(cyclopentylcarbamothioyl)-4-(2-methoxyethoxy)benzamide
CID 17353863
4-chloro-N-(cyclopentylcarbamothioyl)benzamide
CID 4922300
N-(cyclohexylcarbamothioyl)-4-(2-methylpropoxy)benzamide
CID 4937464
N-(cyclohexylcarbamothioyl)-4-(2-ethoxyethoxy)benzamide
CID 17112920
methyl 4-(cyclohexylcarbamothioylamino)-3-hydroxybenzoate
CID 108783587
methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178727
N-(cyclopropylcarbamothioyl)benzamide
CID 3620996
methyl 4-[[4-(2-cyclohexylethoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178646
methyl 3-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17175604
methyl 6-(cyclopentylcarbamoyl)pyridine-3-carboxylate
CID 31939115
4-(acetylcarbamothioylamino)-N-cyclohexylbenzamide
CID 28587900

Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyclopentylcarbamothioylcarbamoyl)benzoate?
The IUPAC name of methyl 4-(cyclopentylcarbamothioylcarbamoyl)benzoate (CID 17178596) is methyl 4-(cyclopentylcarbamothioylcarbamoyl)benzoate.
What is the SMILES notation for methyl 4-(cyclopentylcarbamothioylcarbamoyl)benzoate?
The canonical SMILES for methyl 4-(cyclopentylcarbamothioylcarbamoyl)benzoate is COC(=O)c1ccc(C(=O)NC(=S)NC2CCCC2)cc1.
What is the InChIKey of methyl 4-(cyclopentylcarbamothioylcarbamoyl)benzoate?
The InChIKey is NZEWNDNEAKHDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-20-14(19)11-8-6-10(7-9-11)13(18)17-15(21)16-12-4-2-3-5-12/h6-9,12H,2-5H2,1H3,(H2,16,17,18,21).
What are the key properties of methyl 4-(cyclopentylcarbamothioylcarbamoyl)benzoate?
methyl 4-(cyclopentylcarbamothioylcarbamoyl)benzoate has a molecular weight of 306.39 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cyclopentylcarbamothioylcarbamoyl)benzoate is sourced from PubChem (CID 17178596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).