S-propyl N-[3-(dimethylamino)propyl]carbamothioate;hydrochloride

C9H21ClN2OS — CID 88804560

IUPACS-propyl N-[3-(dimethylamino)propyl]carbamothioate;hydrochloride
SMILESCCCSC(=O)NCCCN(C)C.Cl
InChIInChI=1S/C9H20N2OS.ClH/c1-4-8-13-9(12)10-6-5-7-11(2)3;/h4-8H2,1-3H3,(H,10,12);1H
InChIKeyBOCNDNVNWDJRTH-UHFFFAOYSA-N
MW240.80 g/mol
LogP2.21
Rot. Bonds6

About S-propyl N-[3-(dimethylamino)propyl]carbamothioate;hydrochloride

S-propyl N-[3-(dimethylamino)propyl]carbamothioate;hydrochloride (PubChem CID 88804560) has the molecular formula C9H21ClN2OS and a molecular weight of 240.80 g/mol. Its IUPAC name is S-propyl N-[3-(dimethylamino)propyl]carbamothioate;hydrochloride.

Molecular Properties

Compound NameS-propyl N-[3-(dimethylamino)propyl]carbamothioate;hydrochloride
PubChem CID88804560
Molecular FormulaC9H21ClN2OS
Molecular Weight240.80 g/mol
Exact Mass240.11
IUPAC NameS-propyl N-[3-(dimethylamino)propyl]carbamothioate;hydrochloride
SMILESCCCSC(=O)NCCCN(C)C.Cl
InChIInChI=1S/C9H20N2OS.ClH/c1-4-8-13-9(12)10-6-5-7-11(2)3;/h4-8H2,1-3H3,(H,10,12);1H
InChIKeyBOCNDNVNWDJRTH-UHFFFAOYSA-N
XLogP2.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.80
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
(3-{[(Ethylsulfanyl)carbonyl]amino}propyl)dimethylazanium chloride
CID 29696
S-[4-(dimethylamino)-3-(propan-2-ylcarbamoylsulfanyl)butyl] N-propan-2-ylcarbamothioate
CID 14948463
N-(3-methylaminopropyl)-thiocarbamic acid-S-ethyl ester
CID 129693156
Carbamothioic acid, propyl-, S-propyl ester
CID 181618
Carbamothioic acid, N-[1-(dimethylamino)propyl]-, S-ethyl ester, hydrochloride (1:1)
CID 23619586
S-Methyl hydrogen [3-(dimethylamino)propyl]carbonimidothioate
CID 246147
N-[3-(dimethylamino)propyl]-3-methylsulfanylpropanamide
CID 20608378
S-(2-aminoethyl) N-butylcarbamothioate
CID 53907492
S-(2-aminoethyl) N-propylcarbamothioate
CID 54348347
S-hexyl N-propylcarbamothioate
CID 57135266

Frequently Asked Questions

What is the IUPAC name of S-propyl N-[3-(dimethylamino)propyl]carbamothioate;hydrochloride?
The IUPAC name of S-propyl N-[3-(dimethylamino)propyl]carbamothioate;hydrochloride (CID 88804560) is S-propyl N-[3-(dimethylamino)propyl]carbamothioate;hydrochloride.
What is the SMILES notation for S-propyl N-[3-(dimethylamino)propyl]carbamothioate;hydrochloride?
The canonical SMILES for S-propyl N-[3-(dimethylamino)propyl]carbamothioate;hydrochloride is CCCSC(=O)NCCCN(C)C.Cl.
What is the InChIKey of S-propyl N-[3-(dimethylamino)propyl]carbamothioate;hydrochloride?
The InChIKey is BOCNDNVNWDJRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2OS.ClH/c1-4-8-13-9(12)10-6-5-7-11(2)3;/h4-8H2,1-3H3,(H,10,12);1H.
What are the key properties of S-propyl N-[3-(dimethylamino)propyl]carbamothioate;hydrochloride?
S-propyl N-[3-(dimethylamino)propyl]carbamothioate;hydrochloride has a molecular weight of 240.80 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-propyl N-[3-(dimethylamino)propyl]carbamothioate;hydrochloride is sourced from PubChem (CID 88804560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).