S-methyl N,N-dipropylcarbamothioate

C8H17NOS — CID 6453274

IUPACS-methyl N,N-dipropylcarbamothioate
SMILESCCCN(CCC)C(=O)SC
InChIInChI=1S/C8H17NOS/c1-4-6-9(7-5-2)8(10)11-3/h4-7H2,1-3H3
InChIKeyYRDXDHADVUGAPZ-UHFFFAOYSA-N
MW175.30 g/mol
LogP2.59
Rot. Bonds4

About S-methyl N,N-dipropylcarbamothioate

S-methyl N,N-dipropylcarbamothioate (PubChem CID 6453274) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is S-methyl N,N-dipropylcarbamothioate.

Molecular Properties

Compound NameS-methyl N,N-dipropylcarbamothioate
PubChem CID6453274
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC NameS-methyl N,N-dipropylcarbamothioate
SMILESCCCN(CCC)C(=O)SC
InChIInChI=1S/C8H17NOS/c1-4-6-9(7-5-2)8(10)11-3/h4-7H2,1-3H3
InChIKeyYRDXDHADVUGAPZ-UHFFFAOYSA-N
XLogP2.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methyl N,N-dipropylcarbamothioate?
The IUPAC name of S-methyl N,N-dipropylcarbamothioate (CID 6453274) is S-methyl N,N-dipropylcarbamothioate.
What is the SMILES notation for S-methyl N,N-dipropylcarbamothioate?
The canonical SMILES for S-methyl N,N-dipropylcarbamothioate is CCCN(CCC)C(=O)SC.
What is the InChIKey of S-methyl N,N-dipropylcarbamothioate?
The InChIKey is YRDXDHADVUGAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS/c1-4-6-9(7-5-2)8(10)11-3/h4-7H2,1-3H3.
What are the key properties of S-methyl N,N-dipropylcarbamothioate?
S-methyl N,N-dipropylcarbamothioate has a molecular weight of 175.30 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N,N-dipropylcarbamothioate is sourced from PubChem (CID 6453274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).