methyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-4-methylbenzoate

C18H24N2O2S — CID 100768420

IUPACmethyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=S)NC2(C3CC3)CCCC2)c1
InChIInChI=1S/C18H24N2O2S/c1-12-5-6-13(16(21)22-2)11-15(12)19-17(23)20-18(14-7-8-14)9-3-4-10-18/h5-6,11,14H,3-4,7-10H2,1-2H3,(H2,19,20,23)
InChIKeyCGPKJYJPLVTVJD-UHFFFAOYSA-N
MW332.47 g/mol
LogP3.79
Rot. Bonds4

About methyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-4-methylbenzoate

methyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-4-methylbenzoate (PubChem CID 100768420) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is methyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-4-methylbenzoate
PubChem CID100768420
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Namemethyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=S)NC2(C3CC3)CCCC2)c1
InChIInChI=1S/C18H24N2O2S/c1-12-5-6-13(16(21)22-2)11-15(12)19-17(23)20-18(14-7-8-14)9-3-4-10-18/h5-6,11,14H,3-4,7-10H2,1-2H3,(H2,19,20,23)
InChIKeyCGPKJYJPLVTVJD-UHFFFAOYSA-N
XLogP3.79
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-4-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

methyl 4-methyl-3-[(1-propan-2-ylcyclopentyl)carbamothioylamino]benzoate
CID 100768397
methyl 3-[[1-(2-methoxyethyl)cyclopentyl]carbamothioylamino]-4-methylbenzoate
CID 100768402
methyl 3-[[1-(furan-2-yl)cyclopentyl]carbamothioylamino]-4-methylbenzoate
CID 100768414
methyl 4-methyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzoate
CID 8659762
ethyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-2-methylbenzoate
CID 100770230
methyl 3-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]-4-methylbenzoate
CID 100593319
methyl 3-(2,4-dimethylpentan-3-ylcarbamothioylamino)-4-methylbenzoate
CID 100594655
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948
methyl 3-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-4-methylbenzoate;hydrochloride
CID 119678118
methyl 4-methyl-3-[(3-methylpyrrolidine-2-carbonyl)amino]benzoate
CID 102777692
methyl 3-[[(1S)-2,2-dichlorocyclopropanecarbonyl]amino]-4-methylbenzoate
CID 7920453
methyl 3-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioylamino]-4-methylbenzoate
CID 100728611

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-4-methylbenzoate?
The IUPAC name of methyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-4-methylbenzoate (CID 100768420) is methyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=S)NC2(C3CC3)CCCC2)c1.
What is the InChIKey of methyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-4-methylbenzoate?
The InChIKey is CGPKJYJPLVTVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-12-5-6-13(16(21)22-2)11-15(12)19-17(23)20-18(14-7-8-14)9-3-4-10-18/h5-6,11,14H,3-4,7-10H2,1-2H3,(H2,19,20,23).
What are the key properties of methyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-4-methylbenzoate?
methyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-4-methylbenzoate has a molecular weight of 332.47 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-cyclopropylcyclopentyl)carbamothioylamino]-4-methylbenzoate is sourced from PubChem (CID 100768420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).