ethyl 5-(cyclopropanecarbonylcarbamothioylamino)-3-methylthiophene-2-carboxylate

C13H16N2O3S2 — CID 2373848

IUPACethyl 5-(cyclopropanecarbonylcarbamothioylamino)-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=S)NC(=O)C2CC2)cc1C
InChIInChI=1S/C13H16N2O3S2/c1-3-18-12(17)10-7(2)6-9(20-10)14-13(19)15-11(16)8-4-5-8/h6,8H,3-5H2,1-2H3,(H2,14,15,16,19)
InChIKeyCCMRBONTVGUDHQ-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.46
Rot. Bonds4

About ethyl 5-(cyclopropanecarbonylcarbamothioylamino)-3-methylthiophene-2-carboxylate

ethyl 5-(cyclopropanecarbonylcarbamothioylamino)-3-methylthiophene-2-carboxylate (PubChem CID 2373848) has the molecular formula C13H16N2O3S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is ethyl 5-(cyclopropanecarbonylcarbamothioylamino)-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(cyclopropanecarbonylcarbamothioylamino)-3-methylthiophene-2-carboxylate
PubChem CID2373848
Molecular FormulaC13H16N2O3S2
Molecular Weight312.42 g/mol
Exact Mass312.06
IUPAC Nameethyl 5-(cyclopropanecarbonylcarbamothioylamino)-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=S)NC(=O)C2CC2)cc1C
InChIInChI=1S/C13H16N2O3S2/c1-3-18-12(17)10-7(2)6-9(20-10)14-13(19)15-11(16)8-4-5-8/h6,8H,3-5H2,1-2H3,(H2,14,15,16,19)
InChIKeyCCMRBONTVGUDHQ-UHFFFAOYSA-N
XLogP2.46
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(methoxycarbonylamino)-3-methylthiophene-2-carboxylate
CID 43623989
ethyl 3-methyl-5-(propan-2-ylcarbamothioylamino)thiophene-2-carboxylate
CID 8000608
ethyl 3-methyl-5-(oxane-3-carbonylamino)thiophene-2-carboxylate
CID 62761043
prop-2-enyl 5-(cyclopropanecarbonylamino)-3-methylthiophene-2-carboxylate
CID 47158600
ethyl 3-methyl-5-[(1-methylpyrrolidine-3-carbonyl)amino]thiophene-2-carboxylate
CID 60921466
[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl] 2-(cyclopropanecarbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 36684369
ethyl 3-methyl-5-(2-methylprop-2-enylcarbamothioylamino)thiophene-2-carboxylate
CID 8626436
ethyl 5-[(3,4-dimethylphenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate
CID 2400615
ethyl 5-[2-(dimethylamino)ethylcarbamothioylamino]-3-methylthiophene-2-carboxylate
CID 8626438
ethyl 5-(azepane-1-carbonylamino)-3-methylthiophene-2-carboxylate
CID 78990945
ethyl 5-[[2-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16832326
ethyl 2-(cyclopropanecarbonylcarbamothioylamino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 2373846

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(cyclopropanecarbonylcarbamothioylamino)-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-(cyclopropanecarbonylcarbamothioylamino)-3-methylthiophene-2-carboxylate (CID 2373848) is ethyl 5-(cyclopropanecarbonylcarbamothioylamino)-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(cyclopropanecarbonylcarbamothioylamino)-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(cyclopropanecarbonylcarbamothioylamino)-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=S)NC(=O)C2CC2)cc1C.
What is the InChIKey of ethyl 5-(cyclopropanecarbonylcarbamothioylamino)-3-methylthiophene-2-carboxylate?
The InChIKey is CCMRBONTVGUDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S2/c1-3-18-12(17)10-7(2)6-9(20-10)14-13(19)15-11(16)8-4-5-8/h6,8H,3-5H2,1-2H3,(H2,14,15,16,19).
What are the key properties of ethyl 5-(cyclopropanecarbonylcarbamothioylamino)-3-methylthiophene-2-carboxylate?
ethyl 5-(cyclopropanecarbonylcarbamothioylamino)-3-methylthiophene-2-carboxylate has a molecular weight of 312.42 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(cyclopropanecarbonylcarbamothioylamino)-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2373848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).