S-ethyl N-[1-(dimethylamino)propyl]carbamothioate;hydrochloride

C8H19ClN2OS — CID 23619586

IUPACS-ethyl N-[1-(dimethylamino)propyl]carbamothioate;hydrochloride
SMILESCCSC(=O)NC(CC)N(C)C.Cl
InChIInChI=1S/C8H18N2OS.ClH/c1-5-7(10(3)4)9-8(11)12-6-2;/h7H,5-6H2,1-4H3,(H,9,11);1H
InChIKeyPANVFJYJFUSCQU-UHFFFAOYSA-N
MW226.77 g/mol
LogP2.17
Rot. Bonds4

About S-ethyl N-[1-(dimethylamino)propyl]carbamothioate;hydrochloride

S-ethyl N-[1-(dimethylamino)propyl]carbamothioate;hydrochloride (PubChem CID 23619586) has the molecular formula C8H19ClN2OS and a molecular weight of 226.77 g/mol. Its IUPAC name is S-ethyl N-[1-(dimethylamino)propyl]carbamothioate;hydrochloride.

Molecular Properties

Compound NameS-ethyl N-[1-(dimethylamino)propyl]carbamothioate;hydrochloride
PubChem CID23619586
Molecular FormulaC8H19ClN2OS
Molecular Weight226.77 g/mol
Exact Mass226.09
IUPAC NameS-ethyl N-[1-(dimethylamino)propyl]carbamothioate;hydrochloride
SMILESCCSC(=O)NC(CC)N(C)C.Cl
InChIInChI=1S/C8H18N2OS.ClH/c1-5-7(10(3)4)9-8(11)12-6-2;/h7H,5-6H2,1-4H3,(H,9,11);1H
InChIKeyPANVFJYJFUSCQU-UHFFFAOYSA-N
XLogP2.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.77
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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
(3-{[(Ethylsulfanyl)carbonyl]amino}propyl)dimethylazanium chloride
CID 29696
3,3-Dimethyl-1-(3-(methylsulfanyl)propyl)urea
CID 115636311
S-{2-[(dimethylcarbamoyl)amino]ethyl} dimethylcarbamothioate
CID 91696205
1-Butyl-3-(2-methylsulfanylpropan-2-yl)urea
CID 58903460
S-propyl N-[3-(dimethylamino)propyl]carbamothioate;hydrochloride
CID 88804560
S-propyl N-[3-(dimethylamino)propyl]carbamothioate
CID 88804561
1-(2-Ethylsulfanylpropyl)-3-methylurea
CID 88810913
1-(2-Methylsulfanylethyl)-3-propylurea
CID 90705070
3-(2-Tert-butylsulfanylethyl)-1-ethyl-1-methylurea
CID 90985660
1-(Ethylsulfanylmethyl)-3-(2-methylpropyl)urea
CID 130436567

Frequently Asked Questions

What is the IUPAC name of S-ethyl N-[1-(dimethylamino)propyl]carbamothioate;hydrochloride?
The IUPAC name of S-ethyl N-[1-(dimethylamino)propyl]carbamothioate;hydrochloride (CID 23619586) is S-ethyl N-[1-(dimethylamino)propyl]carbamothioate;hydrochloride.
What is the SMILES notation for S-ethyl N-[1-(dimethylamino)propyl]carbamothioate;hydrochloride?
The canonical SMILES for S-ethyl N-[1-(dimethylamino)propyl]carbamothioate;hydrochloride is CCSC(=O)NC(CC)N(C)C.Cl.
What is the InChIKey of S-ethyl N-[1-(dimethylamino)propyl]carbamothioate;hydrochloride?
The InChIKey is PANVFJYJFUSCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2OS.ClH/c1-5-7(10(3)4)9-8(11)12-6-2;/h7H,5-6H2,1-4H3,(H,9,11);1H.
What are the key properties of S-ethyl N-[1-(dimethylamino)propyl]carbamothioate;hydrochloride?
S-ethyl N-[1-(dimethylamino)propyl]carbamothioate;hydrochloride has a molecular weight of 226.77 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl N-[1-(dimethylamino)propyl]carbamothioate;hydrochloride is sourced from PubChem (CID 23619586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).