ethyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-2-methylbenzoate

C19H26N2O2S — CID 100770230

IUPACethyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NC(=S)NC2(C3CC3)CCCC2)c1C
InChIInChI=1S/C19H26N2O2S/c1-3-23-17(22)15-7-6-8-16(13(15)2)20-18(24)21-19(14-9-10-14)11-4-5-12-19/h6-8,14H,3-5,9-12H2,1-2H3,(H2,20,21,24)
InChIKeyPNXYTFCRDZHEHB-UHFFFAOYSA-N
MW346.50 g/mol
LogP4.18
Rot. Bonds5

About ethyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-2-methylbenzoate

ethyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-2-methylbenzoate (PubChem CID 100770230) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is ethyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-2-methylbenzoate
PubChem CID100770230
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC Nameethyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NC(=S)NC2(C3CC3)CCCC2)c1C
InChIInChI=1S/C19H26N2O2S/c1-3-23-17(22)15-7-6-8-16(13(15)2)20-18(24)21-19(14-9-10-14)11-4-5-12-19/h6-8,14H,3-5,9-12H2,1-2H3,(H2,20,21,24)
InChIKeyPNXYTFCRDZHEHB-UHFFFAOYSA-N
XLogP4.18
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-2-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-(cyclooctylcarbamothioylamino)-2-methylbenzoate
CID 100663642
ethyl 2-methyl-3-[[1-(2-phenylethyl)cyclopentyl]carbamothioylamino]benzoate
CID 100770236
ethyl 3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-2-methylbenzoate
CID 100593634
methyl 3-[[1-(4-ethoxyphenyl)cyclopentyl]carbamothioylamino]-2-methylbenzoate
CID 100769038
ethyl 3-[(2-chlorophenyl)methylcarbamothioylamino]-2-methylbenzoate
CID 100606790
methyl 2-methyl-3-[(1-thiophen-2-ylcyclopentyl)carbamothioylamino]benzoate
CID 100769087
ethyl 2-methyl-3-(pyridin-3-ylmethylcarbamothioylamino)benzoate
CID 100595830
ethyl 3-[[(3S)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-2-methylbenzoate
CID 100659615
ethyl 3-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate
CID 100648134
ethyl 3-[[(1R)-1-(4-tert-butylphenyl)ethyl]carbamothioylamino]-2-methylbenzoate
CID 100619540
ethyl 3-[1-(4-methoxyphenyl)propylcarbamothioylamino]-2-methylbenzoate
CID 133215531
ethyl 2-methyl-3-[[2-(4-methylphenyl)acetyl]amino]benzoate
CID 28634215

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-2-methylbenzoate?
The IUPAC name of ethyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-2-methylbenzoate (CID 100770230) is ethyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-2-methylbenzoate.
What is the SMILES notation for ethyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-2-methylbenzoate?
The canonical SMILES for ethyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-2-methylbenzoate is CCOC(=O)c1cccc(NC(=S)NC2(C3CC3)CCCC2)c1C.
What is the InChIKey of ethyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-2-methylbenzoate?
The InChIKey is PNXYTFCRDZHEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2S/c1-3-23-17(22)15-7-6-8-16(13(15)2)20-18(24)21-19(14-9-10-14)11-4-5-12-19/h6-8,14H,3-5,9-12H2,1-2H3,(H2,20,21,24).
What are the key properties of ethyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-2-methylbenzoate?
ethyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-2-methylbenzoate has a molecular weight of 346.50 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-2-methylbenzoate is sourced from PubChem (CID 100770230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).