ethyl 5-[(3,4-dimethylphenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate

C17H20N2O2S2 — CID 2400615

IUPACethyl 5-[(3,4-dimethylphenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=S)Nc2ccc(C)c(C)c2)cc1C
InChIInChI=1S/C17H20N2O2S2/c1-5-21-16(20)15-12(4)9-14(23-15)19-17(22)18-13-7-6-10(2)11(3)8-13/h6-9H,5H2,1-4H3,(H2,18,19,22)
InChIKeyPQMAVWOUIDTJDH-UHFFFAOYSA-N
MW348.49 g/mol
LogP4.66
Rot. Bonds4

About ethyl 5-[(3,4-dimethylphenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate

ethyl 5-[(3,4-dimethylphenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate (PubChem CID 2400615) has the molecular formula C17H20N2O2S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is ethyl 5-[(3,4-dimethylphenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3,4-dimethylphenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate
PubChem CID2400615
Molecular FormulaC17H20N2O2S2
Molecular Weight348.49 g/mol
Exact Mass348.10
IUPAC Nameethyl 5-[(3,4-dimethylphenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=S)Nc2ccc(C)c(C)c2)cc1C
InChIInChI=1S/C17H20N2O2S2/c1-5-21-16(20)15-12(4)9-14(23-15)19-17(22)18-13-7-6-10(2)11(3)8-13/h6-9H,5H2,1-4H3,(H2,18,19,22)
InChIKeyPQMAVWOUIDTJDH-UHFFFAOYSA-N
XLogP4.66
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.66
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

ethyl 3-methyl-5-(pyridin-3-ylcarbamothioylamino)thiophene-2-carboxylate
CID 2448719
ethyl 3-methyl-5-(propan-2-ylcarbamothioylamino)thiophene-2-carboxylate
CID 8000608
ethyl 5-[2-(dimethylamino)ethylcarbamothioylamino]-3-methylthiophene-2-carboxylate
CID 8626438
ethyl 5-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 8582351
ethyl 5-(methoxycarbonylamino)-3-methylthiophene-2-carboxylate
CID 43623989
ethyl 3-methyl-5-(2-methylprop-2-enylcarbamothioylamino)thiophene-2-carboxylate
CID 8626436
ethyl 5-(cyclopropanecarbonylcarbamothioylamino)-3-methylthiophene-2-carboxylate
CID 2373848
ethyl 5-[[2-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16832326
ethyl 5-[(2-ethoxyacetyl)amino]-3-methylthiophene-2-carboxylate
CID 43422858
methyl 5-[(3-bromophenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate
CID 9238604
ethyl 3-methyl-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylate
CID 43423510
ethyl 5-(hexanoylamino)-3-methylthiophene-2-carboxylate
CID 43403931

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3,4-dimethylphenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(3,4-dimethylphenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate (CID 2400615) is ethyl 5-[(3,4-dimethylphenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(3,4-dimethylphenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(3,4-dimethylphenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=S)Nc2ccc(C)c(C)c2)cc1C.
What is the InChIKey of ethyl 5-[(3,4-dimethylphenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate?
The InChIKey is PQMAVWOUIDTJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S2/c1-5-21-16(20)15-12(4)9-14(23-15)19-17(22)18-13-7-6-10(2)11(3)8-13/h6-9H,5H2,1-4H3,(H2,18,19,22).
What are the key properties of ethyl 5-[(3,4-dimethylphenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate?
ethyl 5-[(3,4-dimethylphenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate has a molecular weight of 348.49 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3,4-dimethylphenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2400615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).