diethyl 5-[(2,4-dimethylbenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

C21H24N2O5S2 — CID 2200319

IUPACdiethyl 5-[(2,4-dimethylbenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(C)cc2C)c(C(=O)OCC)c1C
InChIInChI=1S/C21H24N2O5S2/c1-6-27-19(25)15-13(5)16(20(26)28-7-2)30-18(15)23-21(29)22-17(24)14-9-8-11(3)10-12(14)4/h8-10H,6-7H2,1-5H3,(H2,22,23,24,29)
InChIKeyNQXLGKJXNGRYKZ-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.15
Rot. Bonds6

About diethyl 5-[(2,4-dimethylbenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[(2,4-dimethylbenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 2200319) has the molecular formula C21H24N2O5S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is diethyl 5-[(2,4-dimethylbenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[(2,4-dimethylbenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID2200319
Molecular FormulaC21H24N2O5S2
Molecular Weight448.57 g/mol
Exact Mass448.11
IUPAC Namediethyl 5-[(2,4-dimethylbenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(C)cc2C)c(C(=O)OCC)c1C
InChIInChI=1S/C21H24N2O5S2/c1-6-27-19(25)15-13(5)16(20(26)28-7-2)30-18(15)23-21(29)22-17(24)14-9-8-11(3)10-12(14)4/h8-10H,6-7H2,1-5H3,(H2,22,23,24,29)
InChIKeyNQXLGKJXNGRYKZ-UHFFFAOYSA-N
XLogP4.15
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl 5-[(4-bromobenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2293345
diethyl 5-[(3-methoxynaphthalene-2-carbonyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 21212606
diethyl 5-(1,3-benzodioxole-5-carbonylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 3494062
diethyl 5-(carbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 2771018
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
4-O-ethyl 2-O-methyl 5-[(5-chloronaphthalene-1-carbonyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 17114028
diethyl 5-[(2,4-dichlorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1115915
diethyl 5-[(2,2-diphenylacetyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 5026127
ethyl 5-[[2-(2,4-dimethylphenyl)acetyl]amino]-4-(methoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 41099798
diethyl 5-[(2,4-dimethoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5052468
diethyl 5-(benzylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate
CID 19649307
methyl 2-[(2,4-dimethylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 7287254

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[(2,4-dimethylbenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[(2,4-dimethylbenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate (CID 2200319) is diethyl 5-[(2,4-dimethylbenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[(2,4-dimethylbenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[(2,4-dimethylbenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(C)cc2C)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[(2,4-dimethylbenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is NQXLGKJXNGRYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S2/c1-6-27-19(25)15-13(5)16(20(26)28-7-2)30-18(15)23-21(29)22-17(24)14-9-8-11(3)10-12(14)4/h8-10H,6-7H2,1-5H3,(H2,22,23,24,29).
What are the key properties of diethyl 5-[(2,4-dimethylbenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[(2,4-dimethylbenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 448.57 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[(2,4-dimethylbenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 2200319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).