2-phenylethyl N-(2-amino-2-oxoethyl)-N-methylcarbamodithioate

C12H16N2OS2 — CID 151027673

IUPAC2-phenylethyl N-(2-amino-2-oxoethyl)-N-methylcarbamodithioate
SMILESCN(CC(N)=O)C(=S)SCCc1ccccc1
InChIInChI=1S/C12H16N2OS2/c1-14(9-11(13)15)12(16)17-8-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H2,13,15)
InChIKeyLZJXLODOHFHQMP-UHFFFAOYSA-N
MW268.41 g/mol
LogP1.66
Rot. Bonds5

About 2-phenylethyl N-(2-amino-2-oxoethyl)-N-methylcarbamodithioate

2-phenylethyl N-(2-amino-2-oxoethyl)-N-methylcarbamodithioate (PubChem CID 151027673) has the molecular formula C12H16N2OS2 and a molecular weight of 268.41 g/mol. Its IUPAC name is 2-phenylethyl N-(2-amino-2-oxoethyl)-N-methylcarbamodithioate.

Molecular Properties

Compound Name2-phenylethyl N-(2-amino-2-oxoethyl)-N-methylcarbamodithioate
PubChem CID151027673
Molecular FormulaC12H16N2OS2
Molecular Weight268.41 g/mol
Exact Mass268.07
IUPAC Name2-phenylethyl N-(2-amino-2-oxoethyl)-N-methylcarbamodithioate
SMILESCN(CC(N)=O)C(=S)SCCc1ccccc1
InChIInChI=1S/C12H16N2OS2/c1-14(9-11(13)15)12(16)17-8-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H2,13,15)
InChIKeyLZJXLODOHFHQMP-UHFFFAOYSA-N
XLogP1.66
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.41
LogP ≤ 51.66
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

(3S)-N-(2-amino-2-oxoethyl)-N,3-dimethyl-5-phenylpentanamide
CID 94219124
3-amino-N,2,2-trimethyl-N-(2-phenylethyl)-3-sulfanylidenepropanamide
CID 65487462
2-phenylethyl benzenecarbodithioate
CID 23390622
2-carbamothioyl-N,3-dimethyl-N-(2-phenylethyl)butanamide
CID 65487463
(2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-phenylpropanoic acid
CID 61198806
1-carbamothioyl-N-methyl-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 80591313
S-(2-phenylethyl) 2-bromo-2-methylpropanethioate
CID 71421981
4-[(2-amino-2-oxoethyl)-methylcarbamoyl]benzoic acid
CID 43452627
4-amino-N-(2-amino-2-oxoethyl)-N-methylbenzamide
CID 43373883
N-(2-amino-2-oxoethyl)-N-methyl-3-oxo-3-phenylpropanamide
CID 110476049
carbonic acid;3-phenylpropanamide
CID 174965682
3-amino-N-(2-amino-2-oxoethyl)-2-benzyl-3-hydroxyimino-N-methylpropanamide
CID 76926817

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl N-(2-amino-2-oxoethyl)-N-methylcarbamodithioate?
The IUPAC name of 2-phenylethyl N-(2-amino-2-oxoethyl)-N-methylcarbamodithioate (CID 151027673) is 2-phenylethyl N-(2-amino-2-oxoethyl)-N-methylcarbamodithioate.
What is the SMILES notation for 2-phenylethyl N-(2-amino-2-oxoethyl)-N-methylcarbamodithioate?
The canonical SMILES for 2-phenylethyl N-(2-amino-2-oxoethyl)-N-methylcarbamodithioate is CN(CC(N)=O)C(=S)SCCc1ccccc1.
What is the InChIKey of 2-phenylethyl N-(2-amino-2-oxoethyl)-N-methylcarbamodithioate?
The InChIKey is LZJXLODOHFHQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS2/c1-14(9-11(13)15)12(16)17-8-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H2,13,15).
What are the key properties of 2-phenylethyl N-(2-amino-2-oxoethyl)-N-methylcarbamodithioate?
2-phenylethyl N-(2-amino-2-oxoethyl)-N-methylcarbamodithioate has a molecular weight of 268.41 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl N-(2-amino-2-oxoethyl)-N-methylcarbamodithioate is sourced from PubChem (CID 151027673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).