methyl 2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-5-ethylthiophene-3-carboxylate

C17H18N2O4S2 — CID 1298031

IUPACmethyl 2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-5-ethylthiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=S)NCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C17H18N2O4S2/c1-3-11-7-12(16(20)21-2)15(25-11)19-17(24)18-8-10-4-5-13-14(6-10)23-9-22-13/h4-7H,3,8-9H2,1-2H3,(H2,18,19,24)
InChIKeyNCDNUBXRMNNQSG-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.31
Rot. Bonds5

About methyl 2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-5-ethylthiophene-3-carboxylate

methyl 2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-5-ethylthiophene-3-carboxylate (PubChem CID 1298031) has the molecular formula C17H18N2O4S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is methyl 2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-5-ethylthiophene-3-carboxylate
PubChem CID1298031
Molecular FormulaC17H18N2O4S2
Molecular Weight378.48 g/mol
Exact Mass378.07
IUPAC Namemethyl 2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-5-ethylthiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=S)NCc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C17H18N2O4S2/c1-3-11-7-12(16(20)21-2)15(25-11)19-17(24)18-8-10-4-5-13-14(6-10)23-9-22-13/h4-7H,3,8-9H2,1-2H3,(H2,18,19,24)
InChIKeyNCDNUBXRMNNQSG-UHFFFAOYSA-N
XLogP3.31
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]-5-ethylthiophene-3-carboxylate
CID 19655368
methyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-propylthiophen-2-yl]carbamoyl]benzoate
CID 22133070
methyl 5-ethyl-2-(2-methoxyethylcarbamothioylamino)thiophene-3-carboxylate
CID 19652105
methyl 2-(2,3-dihydro-1H-inden-5-ylcarbamothioylamino)-5-ethylthiophene-3-carboxylate
CID 19648917
3-(1,3-benzodioxol-5-ylmethyl)-1-methoxy-1-methylurea
CID 75444524
1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea
CID 8626665
methyl 5-ethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19655555
methyl 4-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)-5-methylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylate
CID 22133036
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylphenyl)thiourea
CID 2193473
methyl 2-(1,3-benzodioxol-5-ylmethylamino)acetate;hydrochloride
CID 69314865
methyl 5-[[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111844081
methyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 17299369

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-5-ethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-5-ethylthiophene-3-carboxylate (CID 1298031) is methyl 2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-5-ethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-5-ethylthiophene-3-carboxylate is CCc1cc(C(=O)OC)c(NC(=S)NCc2ccc3c(c2)OCO3)s1.
What is the InChIKey of methyl 2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-5-ethylthiophene-3-carboxylate?
The InChIKey is NCDNUBXRMNNQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S2/c1-3-11-7-12(16(20)21-2)15(25-11)19-17(24)18-8-10-4-5-13-14(6-10)23-9-22-13/h4-7H,3,8-9H2,1-2H3,(H2,18,19,24).
What are the key properties of methyl 2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-5-ethylthiophene-3-carboxylate?
methyl 2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-5-ethylthiophene-3-carboxylate has a molecular weight of 378.48 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 1298031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).