methyl N-(1-acetamidoethyl)carbamodithioate

C6H12N2OS2 — CID 88733867

IUPACmethyl N-(1-acetamidoethyl)carbamodithioate
SMILESCSC(=S)NC(C)NC(C)=O
InChIInChI=1S/C6H12N2OS2/c1-4(7-5(2)9)8-6(10)11-3/h4H,1-3H3,(H,7,9)(H,8,10)
InChIKeyLXTBGXIDOWROSV-UHFFFAOYSA-N
MW192.31 g/mol
LogP0.71
Rot. Bonds2

About methyl N-(1-acetamidoethyl)carbamodithioate

methyl N-(1-acetamidoethyl)carbamodithioate (PubChem CID 88733867) has the molecular formula C6H12N2OS2 and a molecular weight of 192.31 g/mol. Its IUPAC name is methyl N-(1-acetamidoethyl)carbamodithioate.

Molecular Properties

Compound Namemethyl N-(1-acetamidoethyl)carbamodithioate
PubChem CID88733867
Molecular FormulaC6H12N2OS2
Molecular Weight192.31 g/mol
Exact Mass192.04
IUPAC Namemethyl N-(1-acetamidoethyl)carbamodithioate
SMILESCSC(=S)NC(C)NC(C)=O
InChIInChI=1S/C6H12N2OS2/c1-4(7-5(2)9)8-6(10)11-3/h4H,1-3H3,(H,7,9)(H,8,10)
InChIKeyLXTBGXIDOWROSV-UHFFFAOYSA-N
XLogP0.71
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-methyl-2-(methylsulfanylcarbothioylamino)butanoic acid
CID 10822225
N-[1-(hydroxyamino)ethyl]acetamide;molecular hydrogen
CID 142966371
N-[1-(methylamino)ethyl]acetamide
CID 87728985
N-[hydroxy(methylsulfanyl)methyl]acetamide
CID 163482156
N-(1-acetamidoethyl)-2-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 88912815
N-(1-acetamido-2-methylpropyl)acetamide
CID 14691990
N-(1-fluoroethyl)acetamide
CID 123354067
N-[(3Z)-3-hydroxyiminobutan-2-yl]acetamide
CID 19164934
(2S)-2-(acetyl(15N)amino)propanoic acid
CID 102175488
carbamothioic S-acid;O-methyl carbamothioate;N-propan-2-ylacetamide
CID 88735839
(2S)-2-acetamidopropanoate
CID 6926438
acetic acid;1,3-di(propan-2-yl)thiourea
CID 173402637

Frequently Asked Questions

What is the IUPAC name of methyl N-(1-acetamidoethyl)carbamodithioate?
The IUPAC name of methyl N-(1-acetamidoethyl)carbamodithioate (CID 88733867) is methyl N-(1-acetamidoethyl)carbamodithioate.
What is the SMILES notation for methyl N-(1-acetamidoethyl)carbamodithioate?
The canonical SMILES for methyl N-(1-acetamidoethyl)carbamodithioate is CSC(=S)NC(C)NC(C)=O.
What is the InChIKey of methyl N-(1-acetamidoethyl)carbamodithioate?
The InChIKey is LXTBGXIDOWROSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2OS2/c1-4(7-5(2)9)8-6(10)11-3/h4H,1-3H3,(H,7,9)(H,8,10).
What are the key properties of methyl N-(1-acetamidoethyl)carbamodithioate?
methyl N-(1-acetamidoethyl)carbamodithioate has a molecular weight of 192.31 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(1-acetamidoethyl)carbamodithioate is sourced from PubChem (CID 88733867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).