methyl 2-[1-(4-methylphenyl)ethylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C19H22N2O2S2 — CID 19649882

IUPACmethyl 2-[1-(4-methylphenyl)ethylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NC(C)c2ccc(C)cc2)sc2c1CCC2
InChIInChI=1S/C19H22N2O2S2/c1-11-7-9-13(10-8-11)12(2)20-19(24)21-17-16(18(22)23-3)14-5-4-6-15(14)25-17/h7-10,12H,4-6H2,1-3H3,(H2,20,21,24)
InChIKeyOFRQOJAKTRUOGD-UHFFFAOYSA-N
MW374.53 g/mol
LogP4.38
Rot. Bonds4

About methyl 2-[1-(4-methylphenyl)ethylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[1-(4-methylphenyl)ethylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 19649882) has the molecular formula C19H22N2O2S2 and a molecular weight of 374.53 g/mol. Its IUPAC name is methyl 2-[1-(4-methylphenyl)ethylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-(4-methylphenyl)ethylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID19649882
Molecular FormulaC19H22N2O2S2
Molecular Weight374.53 g/mol
Exact Mass374.11
IUPAC Namemethyl 2-[1-(4-methylphenyl)ethylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NC(C)c2ccc(C)cc2)sc2c1CCC2
InChIInChI=1S/C19H22N2O2S2/c1-11-7-9-13(10-8-11)12(2)20-19(24)21-17-16(18(22)23-3)14-5-4-6-15(14)25-17/h7-10,12H,4-6H2,1-3H3,(H2,20,21,24)
InChIKeyOFRQOJAKTRUOGD-UHFFFAOYSA-N
XLogP4.38
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[1-(4-methylphenyl)ethylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[1-(4-methylphenyl)ethylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4513545
methyl 2-[1-(4-propan-2-ylphenyl)ethylcarbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19675532
methyl 2-[1-(4-methoxyphenyl)ethylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19675873
methyl 2-[1-(4-ethylphenyl)ethylcarbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19675119
methyl 2-(1-phenylethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19649796
methyl 2-(1-pyridin-4-ylethylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19676019
ethyl 2-[1-(4-ethylphenyl)ethylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19675126
methyl 2-[(4-methylbenzoyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23964082
methyl 2-[(4-methylphenyl)methylcarbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19649326
methyl 2-[(2-methylphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8660198
methyl 2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 55763108
methyl 2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6121994

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-methylphenyl)ethylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[1-(4-methylphenyl)ethylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 19649882) is methyl 2-[1-(4-methylphenyl)ethylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[1-(4-methylphenyl)ethylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[1-(4-methylphenyl)ethylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=S)NC(C)c2ccc(C)cc2)sc2c1CCC2.
What is the InChIKey of methyl 2-[1-(4-methylphenyl)ethylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is OFRQOJAKTRUOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S2/c1-11-7-9-13(10-8-11)12(2)20-19(24)21-17-16(18(22)23-3)14-5-4-6-15(14)25-17/h7-10,12H,4-6H2,1-3H3,(H2,20,21,24).
What are the key properties of methyl 2-[1-(4-methylphenyl)ethylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[1-(4-methylphenyl)ethylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 374.53 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-methylphenyl)ethylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19649882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).