methyl 5-(propan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate

C14H16N2O2S2 — CID 100567757

IUPACmethyl 5-(propan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=S)NC(C)C)ccc2s1
InChIInChI=1S/C14H16N2O2S2/c1-8(2)15-14(19)16-10-4-5-11-9(6-10)7-12(20-11)13(17)18-3/h4-8H,1-3H3,(H2,15,16,19)
InChIKeyLBLWPXOEIDJKGI-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.38
Rot. Bonds3

About methyl 5-(propan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate

methyl 5-(propan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate (PubChem CID 100567757) has the molecular formula C14H16N2O2S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is methyl 5-(propan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(propan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate
PubChem CID100567757
Molecular FormulaC14H16N2O2S2
Molecular Weight308.43 g/mol
Exact Mass308.07
IUPAC Namemethyl 5-(propan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=S)NC(C)C)ccc2s1
InChIInChI=1S/C14H16N2O2S2/c1-8(2)15-14(19)16-10-4-5-11-9(6-10)7-12(20-11)13(17)18-3/h4-8H,1-3H3,(H2,15,16,19)
InChIKeyLBLWPXOEIDJKGI-UHFFFAOYSA-N
XLogP3.38
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.38
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-[[(2S)-butan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 100567798
methyl 5-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 100568233
methyl 5-(3-hydroxypropylcarbamothioylamino)-1-benzothiophene-2-carboxylate
CID 100567892
3-[(2-methoxycarbonyl-1-benzothiophen-5-yl)carbamothioylamino]-3-(4-methylsulfanylphenyl)propanoic acid
CID 133203569
methyl 5-[(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate
CID 90141265
methyl 5-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-1-benzothiophene-2-carboxylate
CID 100567871
methyl 5-[(5-amino-1-benzothiophene-2-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 155017798
methyl 5-[(4-pyrrolidin-1-ylsulfonylphenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate
CID 100572293
5-(carbamothioylamino)-1-benzothiophene-2-carboxylic acid
CID 169360015
methyl 5-[[2-[4-(propan-2-ylsulfamoyl)phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate
CID 28552018
methyl 5-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 28558079
ethyl 5-(1-hydroxypropan-2-ylcarbamoylamino)-1-benzothiophene-2-carboxylate
CID 51082080

Frequently Asked Questions

What is the IUPAC name of methyl 5-(propan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-(propan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate (CID 100567757) is methyl 5-(propan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-(propan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-(propan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(NC(=S)NC(C)C)ccc2s1.
What is the InChIKey of methyl 5-(propan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate?
The InChIKey is LBLWPXOEIDJKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S2/c1-8(2)15-14(19)16-10-4-5-11-9(6-10)7-12(20-11)13(17)18-3/h4-8H,1-3H3,(H2,15,16,19).
What are the key properties of methyl 5-(propan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate?
methyl 5-(propan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate has a molecular weight of 308.43 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(propan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 100567757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).