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

C9H20N2OS — CID 88804561

IUPACS-propyl N-[3-(dimethylamino)propyl]carbamothioate
SMILESCCCSC(=O)NCCCN(C)C
InChIInChI=1S/C9H20N2OS/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)
InChIKeyDSFZJTIOAFFNPP-UHFFFAOYSA-N
MW204.34 g/mol
LogP1.79
Rot. Bonds6

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

S-propyl N-[3-(dimethylamino)propyl]carbamothioate (PubChem CID 88804561) has the molecular formula C9H20N2OS and a molecular weight of 204.34 g/mol. Its IUPAC name is S-propyl N-[3-(dimethylamino)propyl]carbamothioate.

Molecular Properties

Compound NameS-propyl N-[3-(dimethylamino)propyl]carbamothioate
PubChem CID88804561
Molecular FormulaC9H20N2OS
Molecular Weight204.34 g/mol
Exact Mass204.13
IUPAC NameS-propyl N-[3-(dimethylamino)propyl]carbamothioate
SMILESCCCSC(=O)NCCCN(C)C
InChIInChI=1S/C9H20N2OS/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)
InChIKeyDSFZJTIOAFFNPP-UHFFFAOYSA-N
XLogP1.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 51.79
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-Ethyl propylcarbamothioate
CID 181617
Carbamothioic acid, butyl-, S-hexyl ester
CID 12064757
S-[4-(dimethylamino)-3-(methylcarbamoylsulfanyl)butyl] N-methylcarbamothioate
CID 14948462
S-[4-(dimethylamino)-3-(propan-2-ylcarbamoylsulfanyl)butyl] N-propan-2-ylcarbamothioate
CID 14948463
S-[2-[(dimethylamino)methyl]-3-(propan-2-ylcarbamoylsulfanyl)propyl] N-propan-2-ylcarbamothioate
CID 14948469
Carbamothioic acid, ethyl-, S-propyl ester
CID 181615
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

Frequently Asked Questions

What is the IUPAC name of S-propyl N-[3-(dimethylamino)propyl]carbamothioate?
The IUPAC name of S-propyl N-[3-(dimethylamino)propyl]carbamothioate (CID 88804561) is S-propyl N-[3-(dimethylamino)propyl]carbamothioate.
What is the SMILES notation for S-propyl N-[3-(dimethylamino)propyl]carbamothioate?
The canonical SMILES for S-propyl N-[3-(dimethylamino)propyl]carbamothioate is CCCSC(=O)NCCCN(C)C.
What is the InChIKey of S-propyl N-[3-(dimethylamino)propyl]carbamothioate?
The InChIKey is DSFZJTIOAFFNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2OS/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12).
What are the key properties of S-propyl N-[3-(dimethylamino)propyl]carbamothioate?
S-propyl N-[3-(dimethylamino)propyl]carbamothioate has a molecular weight of 204.34 g/mol, XLogP of 1.79, 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 is sourced from PubChem (CID 88804561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).