methyl 2-[(1-methylpyrazol-3-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C15H18N4O2S2 — CID 2207123

IUPACmethyl 2-[(1-methylpyrazol-3-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2ccn(C)n2)sc2c1CCCC2
InChIInChI=1S/C15H18N4O2S2/c1-19-8-7-11(18-19)16-15(22)17-13-12(14(20)21-2)9-5-3-4-6-10(9)23-13/h7-8H,3-6H2,1-2H3,(H2,16,17,18,22)
InChIKeyUUJJKLQCRBEOHO-UHFFFAOYSA-N
MW350.47 g/mol
LogP2.96
Rot. Bonds3

About methyl 2-[(1-methylpyrazol-3-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[(1-methylpyrazol-3-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2207123) has the molecular formula C15H18N4O2S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is methyl 2-[(1-methylpyrazol-3-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-methylpyrazol-3-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2207123
Molecular FormulaC15H18N4O2S2
Molecular Weight350.47 g/mol
Exact Mass350.09
IUPAC Namemethyl 2-[(1-methylpyrazol-3-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2ccn(C)n2)sc2c1CCCC2
InChIInChI=1S/C15H18N4O2S2/c1-19-8-7-11(18-19)16-15(22)17-13-12(14(20)21-2)9-5-3-4-6-10(9)23-13/h7-8H,3-6H2,1-2H3,(H2,16,17,18,22)
InChIKeyUUJJKLQCRBEOHO-UHFFFAOYSA-N
XLogP2.96
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-methylpyrazol-3-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[(1-methylpyrazol-3-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2207123) is methyl 2-[(1-methylpyrazol-3-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(1-methylpyrazol-3-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(1-methylpyrazol-3-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=S)Nc2ccn(C)n2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[(1-methylpyrazol-3-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is UUJJKLQCRBEOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S2/c1-19-8-7-11(18-19)16-15(22)17-13-12(14(20)21-2)9-5-3-4-6-10(9)23-13/h7-8H,3-6H2,1-2H3,(H2,16,17,18,22).
What are the key properties of methyl 2-[(1-methylpyrazol-3-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[(1-methylpyrazol-3-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 350.47 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-methylpyrazol-3-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2207123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).