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

C19H24N2O3S2 — CID 8659208

IUPACethyl 2-[(4-ethoxyphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccc(OCC)cc2)sc(C)c1CC
InChIInChI=1S/C19H24N2O3S2/c1-5-15-12(4)26-17(16(15)18(22)24-7-3)21-19(25)20-13-8-10-14(11-9-13)23-6-2/h8-11H,5-7H2,1-4H3,(H2,20,21,25)
InChIKeyBQYSFJGCPWECQN-UHFFFAOYSA-N
MW392.55 g/mol
LogP5.00
Rot. Bonds7

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

ethyl 2-[(4-ethoxyphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 8659208) has the molecular formula C19H24N2O3S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is ethyl 2-[(4-ethoxyphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-ethoxyphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
PubChem CID8659208
Molecular FormulaC19H24N2O3S2
Molecular Weight392.55 g/mol
Exact Mass392.12
IUPAC Nameethyl 2-[(4-ethoxyphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nc2ccc(OCC)cc2)sc(C)c1CC
InChIInChI=1S/C19H24N2O3S2/c1-5-15-12(4)26-17(16(15)18(22)24-7-3)21-19(25)20-13-8-10-14(11-9-13)23-6-2/h8-11H,5-7H2,1-4H3,(H2,20,21,25)
InChIKeyBQYSFJGCPWECQN-UHFFFAOYSA-N
XLogP5.00
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 55.00
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 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 7943805
ethyl 2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 8728440
ethyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 7703410
ethyl 4-ethyl-5-methyl-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxylate
CID 4220295
methyl 2-[(3-acetamidophenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 19678504
methyl 4-ethyl-5-methyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
CID 972224
1,3-bis(4-ethoxyphenyl)thiourea;neodymium
CID 87072028
1,3-bis(4-ethoxyphenyl)thiourea;dysprosium
CID 88592955
1,3-bis(4-ethoxyphenyl)thiourea;germane
CID 172997762
ethyl 2-(cyclopropanecarbonylcarbamothioylamino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 2373846
ethyl 5-methyl-4-phenyl-2-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate
CID 19680351
ethyl 2-[[2-[4-(cyanomethyl)phenoxy]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 55313127

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-ethoxyphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-ethoxyphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate (CID 8659208) is ethyl 2-[(4-ethoxyphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-ethoxyphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-ethoxyphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)Nc2ccc(OCC)cc2)sc(C)c1CC.
What is the InChIKey of ethyl 2-[(4-ethoxyphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate?
The InChIKey is BQYSFJGCPWECQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S2/c1-5-15-12(4)26-17(16(15)18(22)24-7-3)21-19(25)20-13-8-10-14(11-9-13)23-6-2/h8-11H,5-7H2,1-4H3,(H2,20,21,25).
What are the key properties of ethyl 2-[(4-ethoxyphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate?
ethyl 2-[(4-ethoxyphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 392.55 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-ethoxyphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 8659208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).