S-ethyl N-[[4-[2-(3-sulfanylpropoxy)ethyl]morpholin-2-yl]methyl]carbamothioate

C13H26N2O3S2 — CID 155439493

IUPACS-ethyl N-[[4-[2-(3-sulfanylpropoxy)ethyl]morpholin-2-yl]methyl]carbamothioate
SMILESCCSC(=O)NCC1CN(CCOCCCS)CCO1
InChIInChI=1S/C13H26N2O3S2/c1-2-20-13(16)14-10-12-11-15(5-8-18-12)4-7-17-6-3-9-19/h12,19H,2-11H2,1H3,(H,14,16)
InChIKeyCSLHEOZLOBPVAK-UHFFFAOYSA-N
MW322.50 g/mol
LogP1.49
Rot. Bonds9

About S-ethyl N-[[4-[2-(3-sulfanylpropoxy)ethyl]morpholin-2-yl]methyl]carbamothioate

S-ethyl N-[[4-[2-(3-sulfanylpropoxy)ethyl]morpholin-2-yl]methyl]carbamothioate (PubChem CID 155439493) has the molecular formula C13H26N2O3S2 and a molecular weight of 322.50 g/mol. Its IUPAC name is S-ethyl N-[[4-[2-(3-sulfanylpropoxy)ethyl]morpholin-2-yl]methyl]carbamothioate.

Molecular Properties

Compound NameS-ethyl N-[[4-[2-(3-sulfanylpropoxy)ethyl]morpholin-2-yl]methyl]carbamothioate
PubChem CID155439493
Molecular FormulaC13H26N2O3S2
Molecular Weight322.50 g/mol
Exact Mass322.14
IUPAC NameS-ethyl N-[[4-[2-(3-sulfanylpropoxy)ethyl]morpholin-2-yl]methyl]carbamothioate
SMILESCCSC(=O)NCC1CN(CCOCCCS)CCO1
InChIInChI=1S/C13H26N2O3S2/c1-2-20-13(16)14-10-12-11-15(5-8-18-12)4-7-17-6-3-9-19/h12,19H,2-11H2,1H3,(H,14,16)
InChIKeyCSLHEOZLOBPVAK-UHFFFAOYSA-N
XLogP1.49
TPSA50.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethane;2-methyl-N-[[4-(2-pentoxyethyl)morpholin-2-yl]methyl]propanamide
CID 142616120
N-[[(2S)-4-(2-butoxyethyl)morpholin-2-yl]methyl]-2-methylpropanamide
CID 156523761
2-methyl-N-[[(2S)-4-(2-pentoxyethyl)morpholin-2-yl]methyl]propanamide
CID 138727702
N-[[(2R)-4-[2-(4-methylpentoxy)ethyl]morpholin-2-yl]methyl]acetamide
CID 156802663
N-[[4-[2-(4-aminobutoxy)ethyl]morpholin-2-yl]methyl]-2-methylpropanamide
CID 166118448
S-methyl N-[[4-[2-[2-(propan-2-ylamino)ethoxy]ethyl]morpholin-2-yl]methyl]carbamothioate
CID 138727912
N-[[4-(2-pentoxyethyl)morpholin-2-yl]methyl]formamide
CID 156795250
N-[[(2R)-4-[2-(4,4-dimethylheptoxy)ethyl]morpholin-2-yl]methyl]-2-methylpentanamide
CID 170091257
N-[[4-[2-(4,4-dimethylpentoxy)ethyl]morpholin-2-yl]methyl]-2-ethyl-2-methyloctanamide
CID 166800924
N-[[(2R)-4-[2-(4,4-dimethylpentoxy)ethyl]morpholin-2-yl]methyl]-2,5,5-trimethyl-8-[2-[2-[(2-methylpropanoylamino)methyl]morpholin-4-yl]ethoxy]octanamide
CID 170057233
N-[[4-(2-propoxyethyl)morpholin-2-yl]methyl]ethanamine
CID 155404677
2-methyl-N-[[(2S)-4-(4-methylpentyl)morpholin-2-yl]methyl]propanamide
CID 166016856

Frequently Asked Questions

What is the IUPAC name of S-ethyl N-[[4-[2-(3-sulfanylpropoxy)ethyl]morpholin-2-yl]methyl]carbamothioate?
The IUPAC name of S-ethyl N-[[4-[2-(3-sulfanylpropoxy)ethyl]morpholin-2-yl]methyl]carbamothioate (CID 155439493) is S-ethyl N-[[4-[2-(3-sulfanylpropoxy)ethyl]morpholin-2-yl]methyl]carbamothioate.
What is the SMILES notation for S-ethyl N-[[4-[2-(3-sulfanylpropoxy)ethyl]morpholin-2-yl]methyl]carbamothioate?
The canonical SMILES for S-ethyl N-[[4-[2-(3-sulfanylpropoxy)ethyl]morpholin-2-yl]methyl]carbamothioate is CCSC(=O)NCC1CN(CCOCCCS)CCO1.
What is the InChIKey of S-ethyl N-[[4-[2-(3-sulfanylpropoxy)ethyl]morpholin-2-yl]methyl]carbamothioate?
The InChIKey is CSLHEOZLOBPVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S2/c1-2-20-13(16)14-10-12-11-15(5-8-18-12)4-7-17-6-3-9-19/h12,19H,2-11H2,1H3,(H,14,16).
What are the key properties of S-ethyl N-[[4-[2-(3-sulfanylpropoxy)ethyl]morpholin-2-yl]methyl]carbamothioate?
S-ethyl N-[[4-[2-(3-sulfanylpropoxy)ethyl]morpholin-2-yl]methyl]carbamothioate has a molecular weight of 322.50 g/mol, XLogP of 1.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl N-[[4-[2-(3-sulfanylpropoxy)ethyl]morpholin-2-yl]methyl]carbamothioate is sourced from PubChem (CID 155439493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).