[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] N,N-diethylcarbamodithioate

C17H19N3OS4 — CID 8818849

IUPAC[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@@H](C)c1nc2scc(-c3cccs3)c2c(=O)[nH]1
InChIInChI=1S/C17H19N3OS4/c1-4-20(5-2)17(22)25-10(3)14-18-15(21)13-11(9-24-16(13)19-14)12-7-6-8-23-12/h6-10H,4-5H2,1-3H3,(H,18,19,21)/t10-/m0/s1
InChIKeyPLRPALWGNXDJCI-JTQLQIEISA-N
MW409.63 g/mol
LogP5.13
Rot. Bonds5

About [(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] N,N-diethylcarbamodithioate

[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] N,N-diethylcarbamodithioate (PubChem CID 8818849) has the molecular formula C17H19N3OS4 and a molecular weight of 409.63 g/mol. Its IUPAC name is [(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] N,N-diethylcarbamodithioate
PubChem CID8818849
Molecular FormulaC17H19N3OS4
Molecular Weight409.63 g/mol
Exact Mass409.04
IUPAC Name[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@@H](C)c1nc2scc(-c3cccs3)c2c(=O)[nH]1
InChIInChI=1S/C17H19N3OS4/c1-4-20(5-2)17(22)25-10(3)14-18-15(21)13-11(9-24-16(13)19-14)12-7-6-8-23-12/h6-10H,4-5H2,1-3H3,(H,18,19,21)/t10-/m0/s1
InChIKeyPLRPALWGNXDJCI-JTQLQIEISA-N
XLogP5.13
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.63
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] N,N-diethylcarbamodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1S)-1-(4-fluorophenyl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7152328
[(1R)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] butanoate
CID 7766157
2-[methyl-[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]amino]-N-propylacetamide
CID 8585377
2-[(1R)-1-[2-(azepan-1-yl)-2-oxoethyl]sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2118730
2-[(1R)-1-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 135860138
2-[1-(1-propylimidazol-2-yl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 24629941
2-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 26008174
2-[(1S)-1-(2,4-difluorophenyl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784756
4-amino-2-[1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethylsulfanyl]pyrimidine-5-carbonitrile
CID 55373643
2-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8602484
2-[(1R)-1-[methyl-[(3-methylthiophen-2-yl)methyl]amino]ethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 9023237
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] cyclopentanecarboxylate
CID 7932821

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] N,N-diethylcarbamodithioate?
The IUPAC name of [(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] N,N-diethylcarbamodithioate (CID 8818849) is [(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)S[C@@H](C)c1nc2scc(-c3cccs3)c2c(=O)[nH]1.
What is the InChIKey of [(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] N,N-diethylcarbamodithioate?
The InChIKey is PLRPALWGNXDJCI-JTQLQIEISA-N. The full InChI is InChI=1S/C17H19N3OS4/c1-4-20(5-2)17(22)25-10(3)14-18-15(21)13-11(9-24-16(13)19-14)12-7-6-8-23-12/h6-10H,4-5H2,1-3H3,(H,18,19,21)/t10-/m0/s1.
What are the key properties of [(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] N,N-diethylcarbamodithioate?
[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] N,N-diethylcarbamodithioate has a molecular weight of 409.63 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 8818849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).