3-[ethyl(2-phenylsulfanylethyl)amino]-2-methylpropanethioamide

C14H22N2S2 — CID 79222046

IUPAC3-[ethyl(2-phenylsulfanylethyl)amino]-2-methylpropanethioamide
SMILESCCN(CCSc1ccccc1)CC(C)C(N)=S
InChIInChI=1S/C14H22N2S2/c1-3-16(11-12(2)14(15)17)9-10-18-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3,(H2,15,17)
InChIKeyRDLQNKZYVJTIQE-UHFFFAOYSA-N
MW282.48 g/mol
LogP3.02
Rot. Bonds8

About 3-[ethyl(2-phenylsulfanylethyl)amino]-2-methylpropanethioamide

3-[ethyl(2-phenylsulfanylethyl)amino]-2-methylpropanethioamide (PubChem CID 79222046) has the molecular formula C14H22N2S2 and a molecular weight of 282.48 g/mol. Its IUPAC name is 3-[ethyl(2-phenylsulfanylethyl)amino]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[ethyl(2-phenylsulfanylethyl)amino]-2-methylpropanethioamide
PubChem CID79222046
Molecular FormulaC14H22N2S2
Molecular Weight282.48 g/mol
Exact Mass282.12
IUPAC Name3-[ethyl(2-phenylsulfanylethyl)amino]-2-methylpropanethioamide
SMILESCCN(CCSc1ccccc1)CC(C)C(N)=S
InChIInChI=1S/C14H22N2S2/c1-3-16(11-12(2)14(15)17)9-10-18-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3,(H2,15,17)
InChIKeyRDLQNKZYVJTIQE-UHFFFAOYSA-N
XLogP3.02
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-methyl-N-(2-phenylsulfanylethyl)butan-1-amine
CID 79481980
2-[2-methylpropyl(2-phenylsulfanylethyl)amino]acetamide
CID 78962175
3-[ethyl(2-phenylsulfanylethyl)amino]propanoic acid
CID 79227461
3-[butyl(ethyl)amino]-2-methylpropanethioamide
CID 43367696
3-(N-ethylanilino)-2-methylpropanethioamide
CID 43367738
3-[ethyl-[(1-pentan-3-ylpyrazol-3-yl)methyl]amino]-2-methylpropanethioamide
CID 64800753
N,N,N',N'-tetrakis(2-phenylsulfanylethyl)ethane-1,2-diamine
CID 15762909
3-[ethyl(2-propoxyethyl)amino]-2-methylpropanethioamide
CID 106452806
2-[(2-amino-2-oxoethyl)-(2-phenylsulfanylethyl)amino]acetamide
CID 78993194
(1R)-1-[4-[2-(diethylamino)ethylsulfanyl]phenyl]ethanol
CID 79014025
3-[ethyl(5-hydroxypentyl)amino]-2-methylpropanethioamide
CID 62228669
2-(2-bromoethoxy)-N-ethyl-N-(2-phenylsulfanylethyl)ethanamine
CID 114263726

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(2-phenylsulfanylethyl)amino]-2-methylpropanethioamide?
The IUPAC name of 3-[ethyl(2-phenylsulfanylethyl)amino]-2-methylpropanethioamide (CID 79222046) is 3-[ethyl(2-phenylsulfanylethyl)amino]-2-methylpropanethioamide.
What is the SMILES notation for 3-[ethyl(2-phenylsulfanylethyl)amino]-2-methylpropanethioamide?
The canonical SMILES for 3-[ethyl(2-phenylsulfanylethyl)amino]-2-methylpropanethioamide is CCN(CCSc1ccccc1)CC(C)C(N)=S.
What is the InChIKey of 3-[ethyl(2-phenylsulfanylethyl)amino]-2-methylpropanethioamide?
The InChIKey is RDLQNKZYVJTIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S2/c1-3-16(11-12(2)14(15)17)9-10-18-13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3,(H2,15,17).
What are the key properties of 3-[ethyl(2-phenylsulfanylethyl)amino]-2-methylpropanethioamide?
3-[ethyl(2-phenylsulfanylethyl)amino]-2-methylpropanethioamide has a molecular weight of 282.48 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(2-phenylsulfanylethyl)amino]-2-methylpropanethioamide is sourced from PubChem (CID 79222046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).