S-propyl N,N-dimethylcarbamothioate

C6H13NOS — CID 13228568

IUPACS-propyl N,N-dimethylcarbamothioate
SMILESCCCSC(=O)N(C)C
InChIInChI=1S/C6H13NOS/c1-4-5-9-6(8)7(2)3/h4-5H2,1-3H3
InChIKeyXXZXTHOHMPSGIW-UHFFFAOYSA-N
MW147.24 g/mol
LogP1.81
Rot. Bonds2

About S-propyl N,N-dimethylcarbamothioate

S-propyl N,N-dimethylcarbamothioate (PubChem CID 13228568) has the molecular formula C6H13NOS and a molecular weight of 147.24 g/mol. Its IUPAC name is S-propyl N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-propyl N,N-dimethylcarbamothioate
PubChem CID13228568
Molecular FormulaC6H13NOS
Molecular Weight147.24 g/mol
Exact Mass147.07
IUPAC NameS-propyl N,N-dimethylcarbamothioate
SMILESCCCSC(=O)N(C)C
InChIInChI=1S/C6H13NOS/c1-4-5-9-6(8)7(2)3/h4-5H2,1-3H3
InChIKeyXXZXTHOHMPSGIW-UHFFFAOYSA-N
XLogP1.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.24
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(propylsulfanyl)methanone
CID 536266
[dimethylamino(propylsulfanyl)methylidene]-dimethylazanium
CID 59855519
S-propyl carbamothioate;dihydrochloride
CID 88720488
CID 50923072
CID 50923072
butylsulfanyl(propylsulfanyl)methanone
CID 101135926
[dimethylamino(propylsulfanyl)methylidene]-dimethylazanium iodide
CID 87471269
propyl N-methyl-N-sulfanylcarbamodithioate
CID 174421496
2-propylsulfanylbut-2-enoic acid
CID 154156155
S-propyl 2-amino-2-methylpropanethioate;hydrochloride
CID 140881808
sodium hydroxy(propylsulfanylcarbonyl)phosphinate
CID 23676696
1-prop-1-en-2-ylsulfanylpropane
CID 118361917
propyl N-carbamoylcarbamodithioate
CID 174741188

Frequently Asked Questions

What is the IUPAC name of S-propyl N,N-dimethylcarbamothioate?
The IUPAC name of S-propyl N,N-dimethylcarbamothioate (CID 13228568) is S-propyl N,N-dimethylcarbamothioate.
What is the SMILES notation for S-propyl N,N-dimethylcarbamothioate?
The canonical SMILES for S-propyl N,N-dimethylcarbamothioate is CCCSC(=O)N(C)C.
What is the InChIKey of S-propyl N,N-dimethylcarbamothioate?
The InChIKey is XXZXTHOHMPSGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NOS/c1-4-5-9-6(8)7(2)3/h4-5H2,1-3H3.
What are the key properties of S-propyl N,N-dimethylcarbamothioate?
S-propyl N,N-dimethylcarbamothioate has a molecular weight of 147.24 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-propyl N,N-dimethylcarbamothioate is sourced from PubChem (CID 13228568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).