[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate

C17H26N2O3S2 — CID 9490931

IUPAC[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)N[C@@H](C)c1cc(OC)ccc1OC
InChIInChI=1S/C17H26N2O3S2/c1-6-19(7-2)17(23)24-11-16(20)18-12(3)14-10-13(21-4)8-9-15(14)22-5/h8-10,12H,6-7,11H2,1-5H3,(H,18,20)/t12-/m0/s1
InChIKeyWNJFQKQHYHQSAT-LBPRGKRZSA-N
MW370.54 g/mol
LogP3.24
Rot. Bonds8

About [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate

[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate (PubChem CID 9490931) has the molecular formula C17H26N2O3S2 and a molecular weight of 370.54 g/mol. Its IUPAC name is [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
PubChem CID9490931
Molecular FormulaC17H26N2O3S2
Molecular Weight370.54 g/mol
Exact Mass370.14
IUPAC Name[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)N[C@@H](C)c1cc(OC)ccc1OC
InChIInChI=1S/C17H26N2O3S2/c1-6-19(7-2)17(23)24-11-16(20)18-12(3)14-10-13(21-4)8-9-15(14)22-5/h8-10,12H,6-7,11H2,1-5H3,(H,18,20)/t12-/m0/s1
InChIKeyWNJFQKQHYHQSAT-LBPRGKRZSA-N
XLogP3.24
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)sulfanylacetamide
CID 9478267
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 8806676
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)acetamide
CID 100562771
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 51207601
2-cyclohexylsulfanyl-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 60608736
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-phenylacetamide
CID 40553494
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-(2-methoxyethylamino)acetamide
CID 78912543
[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 8520427
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-(1-ethylimidazol-2-yl)sulfanylacetamide
CID 17459407
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]acetamide
CID 133261844
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 46828934
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 40749914

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The IUPAC name of [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate (CID 9490931) is [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC(=O)N[C@@H](C)c1cc(OC)ccc1OC.
What is the InChIKey of [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The InChIKey is WNJFQKQHYHQSAT-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H26N2O3S2/c1-6-19(7-2)17(23)24-11-16(20)18-12(3)14-10-13(21-4)8-9-15(14)22-5/h8-10,12H,6-7,11H2,1-5H3,(H,18,20)/t12-/m0/s1.
What are the key properties of [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate?
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate has a molecular weight of 370.54 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 9490931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).