S-methyl N-[2-(2-aminoethoxy)ethyl]carbamothioate

C6H14N2O2S — CID 139475977

IUPACS-methyl N-[2-(2-aminoethoxy)ethyl]carbamothioate
SMILESCSC(=O)NCCOCCN
InChIInChI=1S/C6H14N2O2S/c1-11-6(9)8-3-5-10-4-2-7/h2-5,7H2,1H3,(H,8,9)
InChIKeyPTXFLXZKLZNOHQ-UHFFFAOYSA-N
MW178.26 g/mol
LogP0.03
Rot. Bonds5

About S-methyl N-[2-(2-aminoethoxy)ethyl]carbamothioate

S-methyl N-[2-(2-aminoethoxy)ethyl]carbamothioate (PubChem CID 139475977) has the molecular formula C6H14N2O2S and a molecular weight of 178.26 g/mol. Its IUPAC name is S-methyl N-[2-(2-aminoethoxy)ethyl]carbamothioate.

Molecular Properties

Compound NameS-methyl N-[2-(2-aminoethoxy)ethyl]carbamothioate
PubChem CID139475977
Molecular FormulaC6H14N2O2S
Molecular Weight178.26 g/mol
Exact Mass178.08
IUPAC NameS-methyl N-[2-(2-aminoethoxy)ethyl]carbamothioate
SMILESCSC(=O)NCCOCCN
InChIInChI=1S/C6H14N2O2S/c1-11-6(9)8-3-5-10-4-2-7/h2-5,7H2,1H3,(H,8,9)
InChIKeyPTXFLXZKLZNOHQ-UHFFFAOYSA-N
XLogP0.03
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(methylsulfanylcarbonylamino)ethyl acetate
CID 123611249
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
CID 88921275
tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
CID 159460097
S-methyl N-[2-[(2-methylpropan-2-yl)oxy]ethyl]carbamothioate
CID 139518855
N-[2-(2-aminoethoxy)ethyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107003381
N-[2-(2-aminoethoxy)ethyl]prop-2-enamide
CID 88553408
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3,3-dimethylbutanamide
CID 139566565
N-[2-[2-[3-(2-aminoethoxy)propanoylamino]ethoxy]ethyl]butanamide
CID 168852472
N-[2-(2-aminoethoxy)ethyl]-2-propoxyacetamide
CID 107941598
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4,4-dimethyl-3-oxopentanamide
CID 142404359
2-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]-N-ethylacetamide
CID 123400101
3-[2-(2-aminoethoxy)ethoxy]-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide
CID 145049533

Frequently Asked Questions

What is the IUPAC name of S-methyl N-[2-(2-aminoethoxy)ethyl]carbamothioate?
The IUPAC name of S-methyl N-[2-(2-aminoethoxy)ethyl]carbamothioate (CID 139475977) is S-methyl N-[2-(2-aminoethoxy)ethyl]carbamothioate.
What is the SMILES notation for S-methyl N-[2-(2-aminoethoxy)ethyl]carbamothioate?
The canonical SMILES for S-methyl N-[2-(2-aminoethoxy)ethyl]carbamothioate is CSC(=O)NCCOCCN.
What is the InChIKey of S-methyl N-[2-(2-aminoethoxy)ethyl]carbamothioate?
The InChIKey is PTXFLXZKLZNOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2S/c1-11-6(9)8-3-5-10-4-2-7/h2-5,7H2,1H3,(H,8,9).
What are the key properties of S-methyl N-[2-(2-aminoethoxy)ethyl]carbamothioate?
S-methyl N-[2-(2-aminoethoxy)ethyl]carbamothioate has a molecular weight of 178.26 g/mol, XLogP of 0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-[2-(2-aminoethoxy)ethyl]carbamothioate is sourced from PubChem (CID 139475977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).