S-butyl N-propan-2-yl-N-propylcarbamothioate

C11H23NOS — CID 91751420

IUPACS-butyl N-propan-2-yl-N-propylcarbamothioate
SMILESCCCCSC(=O)N(CCC)C(C)C
InChIInChI=1S/C11H23NOS/c1-5-7-9-14-11(13)12(8-6-2)10(3)4/h10H,5-9H2,1-4H3
InChIKeyDWSGXOVNWUKRHR-UHFFFAOYSA-N
MW217.38 g/mol
LogP3.76
Rot. Bonds6

About S-butyl N-propan-2-yl-N-propylcarbamothioate

S-butyl N-propan-2-yl-N-propylcarbamothioate (PubChem CID 91751420) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is S-butyl N-propan-2-yl-N-propylcarbamothioate.

Molecular Properties

Compound NameS-butyl N-propan-2-yl-N-propylcarbamothioate
PubChem CID91751420
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC NameS-butyl N-propan-2-yl-N-propylcarbamothioate
SMILESCCCCSC(=O)N(CCC)C(C)C
InChIInChI=1S/C11H23NOS/c1-5-7-9-14-11(13)12(8-6-2)10(3)4/h10H,5-9H2,1-4H3
InChIKeyDWSGXOVNWUKRHR-UHFFFAOYSA-N
XLogP3.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-butyl N-propan-2-yl-N-propylcarbamothioate?
The IUPAC name of S-butyl N-propan-2-yl-N-propylcarbamothioate (CID 91751420) is S-butyl N-propan-2-yl-N-propylcarbamothioate.
What is the SMILES notation for S-butyl N-propan-2-yl-N-propylcarbamothioate?
The canonical SMILES for S-butyl N-propan-2-yl-N-propylcarbamothioate is CCCCSC(=O)N(CCC)C(C)C.
What is the InChIKey of S-butyl N-propan-2-yl-N-propylcarbamothioate?
The InChIKey is DWSGXOVNWUKRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS/c1-5-7-9-14-11(13)12(8-6-2)10(3)4/h10H,5-9H2,1-4H3.
What are the key properties of S-butyl N-propan-2-yl-N-propylcarbamothioate?
S-butyl N-propan-2-yl-N-propylcarbamothioate has a molecular weight of 217.38 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-butyl N-propan-2-yl-N-propylcarbamothioate is sourced from PubChem (CID 91751420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).