methyl 2-(cycloheptylcarbamothioylamino)-5-phenylthiophene-3-carboxylate

C20H24N2O2S2 — CID 19650488

IUPACmethyl 2-(cycloheptylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)NC1CCCCCC1
InChIInChI=1S/C20H24N2O2S2/c1-24-19(23)16-13-17(14-9-5-4-6-10-14)26-18(16)22-20(25)21-15-11-7-2-3-8-12-15/h4-6,9-10,13,15H,2-3,7-8,11-12H2,1H3,(H2,21,22,25)
InChIKeyVLAXJVJMBIYPKW-UHFFFAOYSA-N
MW388.56 g/mol
LogP5.21
Rot. Bonds4

About methyl 2-(cycloheptylcarbamothioylamino)-5-phenylthiophene-3-carboxylate

methyl 2-(cycloheptylcarbamothioylamino)-5-phenylthiophene-3-carboxylate (PubChem CID 19650488) has the molecular formula C20H24N2O2S2 and a molecular weight of 388.56 g/mol. Its IUPAC name is methyl 2-(cycloheptylcarbamothioylamino)-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(cycloheptylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
PubChem CID19650488
Molecular FormulaC20H24N2O2S2
Molecular Weight388.56 g/mol
Exact Mass388.13
IUPAC Namemethyl 2-(cycloheptylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)NC1CCCCCC1
InChIInChI=1S/C20H24N2O2S2/c1-24-19(23)16-13-17(14-9-5-4-6-10-14)26-18(16)22-20(25)21-15-11-7-2-3-8-12-15/h4-6,9-10,13,15H,2-3,7-8,11-12H2,1H3,(H2,21,22,25)
InChIKeyVLAXJVJMBIYPKW-UHFFFAOYSA-N
XLogP5.21
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.56
LogP ≤ 55.21
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 5-benzyl-2-(cyclooctylcarbamothioylamino)thiophene-3-carboxylate
CID 19650563
methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate
CID 40595730
methyl 2-(cyclopentylcarbamothioylamino)-5-ethylthiophene-3-carboxylate
CID 19650420
methyl 2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 40588419
methyl 2-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 40588420
methyl 2-(butan-2-ylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
CID 17269525
methyl 5-phenyl-2-(thian-3-ylamino)thiophene-3-carboxylate
CID 58869759
methyl 2-[3-(dimethylamino)propylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19652027
ethyl 2-(cyclopentanecarbonylamino)-5-phenylthiophene-3-carboxylate
CID 841453
methyl 2-[(4-fluorophenyl)methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19649348
methyl 5-phenyl-2-(pyridin-4-ylmethylcarbamothioylamino)thiophene-3-carboxylate
CID 3287922
methyl 5-phenyl-2-(thiophen-2-ylmethylcarbamothioylamino)thiophene-3-carboxylate
CID 19653591

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cycloheptylcarbamothioylamino)-5-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-(cycloheptylcarbamothioylamino)-5-phenylthiophene-3-carboxylate (CID 19650488) is methyl 2-(cycloheptylcarbamothioylamino)-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(cycloheptylcarbamothioylamino)-5-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-(cycloheptylcarbamothioylamino)-5-phenylthiophene-3-carboxylate is COC(=O)c1cc(-c2ccccc2)sc1NC(=S)NC1CCCCCC1.
What is the InChIKey of methyl 2-(cycloheptylcarbamothioylamino)-5-phenylthiophene-3-carboxylate?
The InChIKey is VLAXJVJMBIYPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S2/c1-24-19(23)16-13-17(14-9-5-4-6-10-14)26-18(16)22-20(25)21-15-11-7-2-3-8-12-15/h4-6,9-10,13,15H,2-3,7-8,11-12H2,1H3,(H2,21,22,25).
What are the key properties of methyl 2-(cycloheptylcarbamothioylamino)-5-phenylthiophene-3-carboxylate?
methyl 2-(cycloheptylcarbamothioylamino)-5-phenylthiophene-3-carboxylate has a molecular weight of 388.56 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cycloheptylcarbamothioylamino)-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19650488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).