ethyl 2-(diethylcarbamothioylamino)-4-propan-2-ylthiophene-3-carboxylate

C15H24N2O2S2 — CID 10830161

IUPACethyl 2-(diethylcarbamothioylamino)-4-propan-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C(C)C)csc1NC(=S)N(CC)CC
InChIInChI=1S/C15H24N2O2S2/c1-6-17(7-2)15(20)16-13-12(14(18)19-8-3)11(9-21-13)10(4)5/h9-10H,6-8H2,1-5H3,(H,16,20)
InChIKeyAXBWKZDXJOSWFY-UHFFFAOYSA-N
MW328.50 g/mol
LogP4.09
Rot. Bonds6

About ethyl 2-(diethylcarbamothioylamino)-4-propan-2-ylthiophene-3-carboxylate

ethyl 2-(diethylcarbamothioylamino)-4-propan-2-ylthiophene-3-carboxylate (PubChem CID 10830161) has the molecular formula C15H24N2O2S2 and a molecular weight of 328.50 g/mol. Its IUPAC name is ethyl 2-(diethylcarbamothioylamino)-4-propan-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(diethylcarbamothioylamino)-4-propan-2-ylthiophene-3-carboxylate
PubChem CID10830161
Molecular FormulaC15H24N2O2S2
Molecular Weight328.50 g/mol
Exact Mass328.13
IUPAC Nameethyl 2-(diethylcarbamothioylamino)-4-propan-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C(C)C)csc1NC(=S)N(CC)CC
InChIInChI=1S/C15H24N2O2S2/c1-6-17(7-2)15(20)16-13-12(14(18)19-8-3)11(9-21-13)10(4)5/h9-10H,6-8H2,1-5H3,(H,16,20)
InChIKeyAXBWKZDXJOSWFY-UHFFFAOYSA-N
XLogP4.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[3,4-di(propan-2-yl)thiophen-2-yl]carbamate
CID 151803248
ethyl 2-(methoxycarbonylamino)-4-methylthiophene-3-carboxylate
CID 59636673
ethyl 2-[(2,2-dichloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 2777458
ethyl 4-methyl-2-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-3-carboxylate
CID 122574769
ethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 2777457
ethyl 2-(2-bromopropanoylamino)-4-cyclopropylthiophene-3-carboxylate
CID 114014241
3-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid
CID 114897050
ethyl 2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-cyclopropylthiophene-3-carboxylate
CID 79011924
ethyl 2-[(2-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 2807643
ethyl 2-(pentanoylamino)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 28693136
ethyl 2-[(2,4-dihydroxybenzenecarbothioyl)amino]-4-methylthiophene-3-carboxylate
CID 135471561
methyl 2-(diethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19652968

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(diethylcarbamothioylamino)-4-propan-2-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(diethylcarbamothioylamino)-4-propan-2-ylthiophene-3-carboxylate (CID 10830161) is ethyl 2-(diethylcarbamothioylamino)-4-propan-2-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(diethylcarbamothioylamino)-4-propan-2-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(diethylcarbamothioylamino)-4-propan-2-ylthiophene-3-carboxylate is CCOC(=O)c1c(C(C)C)csc1NC(=S)N(CC)CC.
What is the InChIKey of ethyl 2-(diethylcarbamothioylamino)-4-propan-2-ylthiophene-3-carboxylate?
The InChIKey is AXBWKZDXJOSWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S2/c1-6-17(7-2)15(20)16-13-12(14(18)19-8-3)11(9-21-13)10(4)5/h9-10H,6-8H2,1-5H3,(H,16,20).
What are the key properties of ethyl 2-(diethylcarbamothioylamino)-4-propan-2-ylthiophene-3-carboxylate?
ethyl 2-(diethylcarbamothioylamino)-4-propan-2-ylthiophene-3-carboxylate has a molecular weight of 328.50 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(diethylcarbamothioylamino)-4-propan-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 10830161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).