methyl 2-(3-imidazol-1-ylpropylcarbamothioylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H24N4O2S2 — CID 3259125

IUPACmethyl 2-(3-imidazol-1-ylpropylcarbamothioylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NCCCn2ccnc2)sc2c1CCC(C)C2
InChIInChI=1S/C18H24N4O2S2/c1-12-4-5-13-14(10-12)26-16(15(13)17(23)24-2)21-18(25)20-6-3-8-22-9-7-19-11-22/h7,9,11-12H,3-6,8,10H2,1-2H3,(H2,20,21,25)
InChIKeyMVUYVSOPAOCKLW-UHFFFAOYSA-N
MW392.55 g/mol
LogP3.23
Rot. Bonds6

About methyl 2-(3-imidazol-1-ylpropylcarbamothioylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-(3-imidazol-1-ylpropylcarbamothioylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3259125) has the molecular formula C18H24N4O2S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is methyl 2-(3-imidazol-1-ylpropylcarbamothioylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-imidazol-1-ylpropylcarbamothioylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3259125
Molecular FormulaC18H24N4O2S2
Molecular Weight392.55 g/mol
Exact Mass392.13
IUPAC Namemethyl 2-(3-imidazol-1-ylpropylcarbamothioylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NCCCn2ccnc2)sc2c1CCC(C)C2
InChIInChI=1S/C18H24N4O2S2/c1-12-4-5-13-14(10-12)26-16(15(13)17(23)24-2)21-18(25)20-6-3-8-22-9-7-19-11-22/h7,9,11-12H,3-6,8,10H2,1-2H3,(H2,20,21,25)
InChIKeyMVUYVSOPAOCKLW-UHFFFAOYSA-N
XLogP3.23
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-(3-imidazol-1-ylpropylcarbamothioylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 6-methyl-2-(octylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19651066
methyl (6S)-6-methyl-2-(pyridin-3-ylmethylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40576498
methyl 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2957404
methyl 2-(cyclopropylcarbamothioylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3259126
4-[[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]methyl]benzoic acid
CID 19649063
2-[4-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]phenyl]acetic acid
CID 19649127
methyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate
CID 100664991
methyl 2-[[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19676830
methyl 6-methyl-2-[(2-methylcyclohexyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19652609
methyl 6-methyl-2-(thiophene-2-carbonylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19187832
methyl 6-methyl-2-[(3,4,5-trimethoxyphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19678032
methyl 6-methyl-2-(1-phenylpropylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19675356

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-imidazol-1-ylpropylcarbamothioylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-(3-imidazol-1-ylpropylcarbamothioylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3259125) is methyl 2-(3-imidazol-1-ylpropylcarbamothioylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(3-imidazol-1-ylpropylcarbamothioylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-(3-imidazol-1-ylpropylcarbamothioylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=S)NCCCn2ccnc2)sc2c1CCC(C)C2.
What is the InChIKey of methyl 2-(3-imidazol-1-ylpropylcarbamothioylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is MVUYVSOPAOCKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S2/c1-12-4-5-13-14(10-12)26-16(15(13)17(23)24-2)21-18(25)20-6-3-8-22-9-7-19-11-22/h7,9,11-12H,3-6,8,10H2,1-2H3,(H2,20,21,25).
What are the key properties of methyl 2-(3-imidazol-1-ylpropylcarbamothioylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-(3-imidazol-1-ylpropylcarbamothioylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 392.55 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-imidazol-1-ylpropylcarbamothioylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3259125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).