S-[4-(dimethylamino)-3-(methylcarbamoylsulfanyl)butyl] N-methylcarbamothioate

C10H21N3O2S2 — CID 14948462

IUPACS-[4-(dimethylamino)-3-(methylcarbamoylsulfanyl)butyl] N-methylcarbamothioate
SMILESCNC(=O)SCCC(CN(C)C)SC(=O)NC
InChIInChI=1S/C10H21N3O2S2/c1-11-9(14)16-6-5-8(7-13(3)4)17-10(15)12-2/h8H,5-7H2,1-4H3,(H,11,14)(H,12,15)
InChIKeyNDFLNBNFWOVDET-UHFFFAOYSA-N
MW279.43 g/mol
LogP1.45
Rot. Bonds6

About S-[4-(dimethylamino)-3-(methylcarbamoylsulfanyl)butyl] N-methylcarbamothioate

S-[4-(dimethylamino)-3-(methylcarbamoylsulfanyl)butyl] N-methylcarbamothioate (PubChem CID 14948462) has the molecular formula C10H21N3O2S2 and a molecular weight of 279.43 g/mol. Its IUPAC name is S-[4-(dimethylamino)-3-(methylcarbamoylsulfanyl)butyl] N-methylcarbamothioate.

Molecular Properties

Compound NameS-[4-(dimethylamino)-3-(methylcarbamoylsulfanyl)butyl] N-methylcarbamothioate
PubChem CID14948462
Molecular FormulaC10H21N3O2S2
Molecular Weight279.43 g/mol
Exact Mass279.11
IUPAC NameS-[4-(dimethylamino)-3-(methylcarbamoylsulfanyl)butyl] N-methylcarbamothioate
SMILESCNC(=O)SCCC(CN(C)C)SC(=O)NC
InChIInChI=1S/C10H21N3O2S2/c1-11-9(14)16-6-5-8(7-13(3)4)17-10(15)12-2/h8H,5-7H2,1-4H3,(H,11,14)(H,12,15)
InChIKeyNDFLNBNFWOVDET-UHFFFAOYSA-N
XLogP1.45
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-(dimethylamino)-3-(methylcarbamoylsulfanyl)butyl] N-methylcarbamothioate?
The IUPAC name of S-[4-(dimethylamino)-3-(methylcarbamoylsulfanyl)butyl] N-methylcarbamothioate (CID 14948462) is S-[4-(dimethylamino)-3-(methylcarbamoylsulfanyl)butyl] N-methylcarbamothioate.
What is the SMILES notation for S-[4-(dimethylamino)-3-(methylcarbamoylsulfanyl)butyl] N-methylcarbamothioate?
The canonical SMILES for S-[4-(dimethylamino)-3-(methylcarbamoylsulfanyl)butyl] N-methylcarbamothioate is CNC(=O)SCCC(CN(C)C)SC(=O)NC.
What is the InChIKey of S-[4-(dimethylamino)-3-(methylcarbamoylsulfanyl)butyl] N-methylcarbamothioate?
The InChIKey is NDFLNBNFWOVDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O2S2/c1-11-9(14)16-6-5-8(7-13(3)4)17-10(15)12-2/h8H,5-7H2,1-4H3,(H,11,14)(H,12,15).
What are the key properties of S-[4-(dimethylamino)-3-(methylcarbamoylsulfanyl)butyl] N-methylcarbamothioate?
S-[4-(dimethylamino)-3-(methylcarbamoylsulfanyl)butyl] N-methylcarbamothioate has a molecular weight of 279.43 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(dimethylamino)-3-(methylcarbamoylsulfanyl)butyl] N-methylcarbamothioate is sourced from PubChem (CID 14948462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).