3-(ethylsulfanylcarbonylamino)propyl-dimethylazanium chloride

C8H19ClN2OS — CID 29696

IUPAC3-(ethylsulfanylcarbonylamino)propyl-dimethylazanium chloride
SMILESCCSC(=O)NCCC[NH+](C)C.[Cl-]
InChIInChI=1S/C8H18N2OS.ClH/c1-4-12-8(11)9-6-5-7-10(2)3;/h4-7H2,1-3H3,(H,9,11);1H
InChIKeyNMFAMPYSJHIYMR-UHFFFAOYSA-N
MW226.77 g/mol
LogP-3.01
Rot. Bonds5

About 3-(ethylsulfanylcarbonylamino)propyl-dimethylazanium chloride

3-(ethylsulfanylcarbonylamino)propyl-dimethylazanium chloride (PubChem CID 29696) has the molecular formula C8H19ClN2OS and a molecular weight of 226.77 g/mol. Its IUPAC name is 3-(ethylsulfanylcarbonylamino)propyl-dimethylazanium chloride.

Molecular Properties

Compound Name3-(ethylsulfanylcarbonylamino)propyl-dimethylazanium chloride
PubChem CID29696
Molecular FormulaC8H19ClN2OS
Molecular Weight226.77 g/mol
Exact Mass226.09
IUPAC Name3-(ethylsulfanylcarbonylamino)propyl-dimethylazanium chloride
SMILESCCSC(=O)NCCC[NH+](C)C.[Cl-]
InChIInChI=1S/C8H18N2OS.ClH/c1-4-12-8(11)9-6-5-7-10(2)3;/h4-7H2,1-3H3,(H,9,11);1H
InChIKeyNMFAMPYSJHIYMR-UHFFFAOYSA-N
XLogP-3.01
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.77
LogP ≤ 5-3.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

N-(gamma-Dimethylaminopropyl)thiocarbamic acid S-ethyl ester
CID 29697
Prothiocarb hydrochloride
CID 13503892
S-Ethyl propylcarbamothioate
CID 181617
N-(3-methylaminopropyl)-thiocarbamic acid-S-ethyl ester
CID 129693156
Carbamothioic acid, N-[1-(dimethylamino)propyl]-, S-ethyl ester, hydrochloride (1:1)
CID 23619586
S-Methyl hydrogen [3-(dimethylamino)propyl]carbonimidothioate
CID 246147
S-[2-(butylcarbamoylsulfanyl)ethyl] N-butylcarbamothioate
CID 13593216
2-Sec-butylaminocarbonylthioethylamine
CID 19851808
2-Isobutylaminocarbonylthioethylamine
CID 19851815
S-(2-aminoethyl) N-pentan-3-ylcarbamothioate
CID 19851838
S-(2-aminoethyl) N-butylcarbamothioate
CID 53907492
S-(2-aminoethyl) N-propylcarbamothioate
CID 54348347

Frequently Asked Questions

What is the IUPAC name of 3-(ethylsulfanylcarbonylamino)propyl-dimethylazanium chloride?
The IUPAC name of 3-(ethylsulfanylcarbonylamino)propyl-dimethylazanium chloride (CID 29696) is 3-(ethylsulfanylcarbonylamino)propyl-dimethylazanium chloride.
What is the SMILES notation for 3-(ethylsulfanylcarbonylamino)propyl-dimethylazanium chloride?
The canonical SMILES for 3-(ethylsulfanylcarbonylamino)propyl-dimethylazanium chloride is CCSC(=O)NCCC[NH+](C)C.[Cl-].
What is the InChIKey of 3-(ethylsulfanylcarbonylamino)propyl-dimethylazanium chloride?
The InChIKey is NMFAMPYSJHIYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2OS.ClH/c1-4-12-8(11)9-6-5-7-10(2)3;/h4-7H2,1-3H3,(H,9,11);1H.
What are the key properties of 3-(ethylsulfanylcarbonylamino)propyl-dimethylazanium chloride?
3-(ethylsulfanylcarbonylamino)propyl-dimethylazanium chloride has a molecular weight of 226.77 g/mol, XLogP of -3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylsulfanylcarbonylamino)propyl-dimethylazanium chloride is sourced from PubChem (CID 29696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).