[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] N,N-diethylcarbamodithioate

C16H24N2O2S2 — CID 8818916

IUPAC[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)NCCc1ccc(OC)cc1
InChIInChI=1S/C16H24N2O2S2/c1-4-18(5-2)16(21)22-12-15(19)17-11-10-13-6-8-14(20-3)9-7-13/h6-9H,4-5,10-12H2,1-3H3,(H,17,19)
InChIKeyMSIRVNIUCCXJLZ-UHFFFAOYSA-N
MW340.51 g/mol
LogP2.71
Rot. Bonds8

About [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] N,N-diethylcarbamodithioate

[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] N,N-diethylcarbamodithioate (PubChem CID 8818916) has the molecular formula C16H24N2O2S2 and a molecular weight of 340.51 g/mol. Its IUPAC name is [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] N,N-diethylcarbamodithioate
PubChem CID8818916
Molecular FormulaC16H24N2O2S2
Molecular Weight340.51 g/mol
Exact Mass340.13
IUPAC Name[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)NCCc1ccc(OC)cc1
InChIInChI=1S/C16H24N2O2S2/c1-4-18(5-2)16(21)22-12-15(19)17-11-10-13-6-8-14(20-3)9-7-13/h6-9H,4-5,10-12H2,1-3H3,(H,17,19)
InChIKeyMSIRVNIUCCXJLZ-UHFFFAOYSA-N
XLogP2.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 52.71
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

[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 8520427
2-[(4-bromophenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2971850
1-ethyl-1-[(4-methoxyphenyl)methyl]-3-(2-phenylethyl)urea
CID 71889703
2-(2,3-dihydroxypropylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 79682657
2-[2-(4-methoxyphenyl)ethylamino]-N-propylacetamide
CID 28574182
2-(4-hydroxybutan-2-ylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 66138384
2-(2,5-dimethylpyrrol-1-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 110688801
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]acetamide
CID 8761409
2-(3-aminobutylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 66233283
2-(3-amino-2-methylpropyl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 66226351
2-[(2-amino-1,3-thiazol-5-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 43249711
4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]butanamide
CID 79017762

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The IUPAC name of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] N,N-diethylcarbamodithioate (CID 8818916) is [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC(=O)NCCc1ccc(OC)cc1.
What is the InChIKey of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The InChIKey is MSIRVNIUCCXJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S2/c1-4-18(5-2)16(21)22-12-15(19)17-11-10-13-6-8-14(20-3)9-7-13/h6-9H,4-5,10-12H2,1-3H3,(H,17,19).
What are the key properties of [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] N,N-diethylcarbamodithioate?
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] N,N-diethylcarbamodithioate has a molecular weight of 340.51 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 8818916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).