methyl 2-(1-phenylethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C20H24N2O2S2 — CID 19649796

IUPACmethyl 2-(1-phenylethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NC(C)c2ccccc2)sc2c1CCCCC2
InChIInChI=1S/C20H24N2O2S2/c1-13(14-9-5-3-6-10-14)21-20(25)22-18-17(19(23)24-2)15-11-7-4-8-12-16(15)26-18/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3,(H2,21,22,25)
InChIKeyHPOLTGNRXNXUFD-UHFFFAOYSA-N
MW388.56 g/mol
LogP4.85
Rot. Bonds4

About methyl 2-(1-phenylethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-(1-phenylethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 19649796) has the molecular formula C20H24N2O2S2 and a molecular weight of 388.56 g/mol. Its IUPAC name is methyl 2-(1-phenylethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-phenylethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID19649796
Molecular FormulaC20H24N2O2S2
Molecular Weight388.56 g/mol
Exact Mass388.13
IUPAC Namemethyl 2-(1-phenylethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NC(C)c2ccccc2)sc2c1CCCCC2
InChIInChI=1S/C20H24N2O2S2/c1-13(14-9-5-3-6-10-14)21-20(25)22-18-17(19(23)24-2)15-11-7-4-8-12-16(15)26-18/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3,(H2,21,22,25)
InChIKeyHPOLTGNRXNXUFD-UHFFFAOYSA-N
XLogP4.85
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(1-phenylethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

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-ethylphenyl)ethylcarbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19675119
methyl 2-(1-pyridin-4-ylethylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19676019
methyl 2-[1-(4-methylphenyl)ethylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4513545
methyl 2-[1-(4-methoxyphenyl)ethylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19675873
methyl 2-[1-(4-methylphenyl)ethylcarbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19649882
ethyl 2-[1-(4-ethylphenyl)ethylcarbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19675126
methyl 2-(3,3-diphenylpropanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4088152
methyl 2-(3-phenylpropylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19650127
methyl 2-[(2-phenylsulfanylphenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19677695
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
methyl 2-[(6-methyl-2-pyridinyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19686177

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-phenylethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-(1-phenylethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 19649796) is methyl 2-(1-phenylethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(1-phenylethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-(1-phenylethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=S)NC(C)c2ccccc2)sc2c1CCCCC2.
What is the InChIKey of methyl 2-(1-phenylethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is HPOLTGNRXNXUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S2/c1-13(14-9-5-3-6-10-14)21-20(25)22-18-17(19(23)24-2)15-11-7-4-8-12-16(15)26-18/h3,5-6,9-10,13H,4,7-8,11-12H2,1-2H3,(H2,21,22,25).
What are the key properties of methyl 2-(1-phenylethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
methyl 2-(1-phenylethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 388.56 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-phenylethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19649796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).