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

C17H18N2O2S2 — CID 8660198

IUPACmethyl 2-[(2-methylphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2ccccc2C)sc2c1CCC2
InChIInChI=1S/C17H18N2O2S2/c1-10-6-3-4-8-12(10)18-17(22)19-15-14(16(20)21-2)11-7-5-9-13(11)23-15/h3-4,6,8H,5,7,9H2,1-2H3,(H2,18,19,22)
InChIKeyYVQYTBCDPZNDLP-UHFFFAOYSA-N
MW346.48 g/mol
LogP4.14
Rot. Bonds3

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

methyl 2-[(2-methylphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 8660198) has the molecular formula C17H18N2O2S2 and a molecular weight of 346.48 g/mol. Its IUPAC name is methyl 2-[(2-methylphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-methylphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID8660198
Molecular FormulaC17H18N2O2S2
Molecular Weight346.48 g/mol
Exact Mass346.08
IUPAC Namemethyl 2-[(2-methylphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2ccccc2C)sc2c1CCC2
InChIInChI=1S/C17H18N2O2S2/c1-10-6-3-4-8-12(10)18-17(22)19-15-14(16(20)21-2)11-7-5-9-13(11)23-15/h3-4,6,8H,5,7,9H2,1-2H3,(H2,18,19,22)
InChIKeyYVQYTBCDPZNDLP-UHFFFAOYSA-N
XLogP4.14
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 54.14
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 2-[(2-carbamoylphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17299558
methyl 2-[(2-benzoylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19648854
ethyl 2-[(2-methoxyphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1290620
methyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19678183
methyl 2-[(2-phenylsulfanylphenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19677695
methyl 2-[(3,4-dimethylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19687183
methyl 2-[(6-methyl-2-pyridinyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19686177
methyl 2-[[(3-methylbenzoyl)amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4508602
methyl 2-[[(2-phenoxyacetyl)amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4508592
methyl 2-[(4-methylbenzoyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23964082
methyl 2-(1-phenylethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19649796
methyl 2-[1-(4-methylphenyl)ethylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19649882

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2-methylphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 8660198) is methyl 2-[(2-methylphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2-methylphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2-methylphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=S)Nc2ccccc2C)sc2c1CCC2.
What is the InChIKey of methyl 2-[(2-methylphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is YVQYTBCDPZNDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S2/c1-10-6-3-4-8-12(10)18-17(22)19-15-14(16(20)21-2)11-7-5-9-13(11)23-15/h3-4,6,8H,5,7,9H2,1-2H3,(H2,18,19,22).
What are the key properties of methyl 2-[(2-methylphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[(2-methylphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 346.48 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylphenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 8660198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).