S-ethenyl N-methyl-N-propan-2-ylcarbamothioate

C7H13NOS — CID 170083935

IUPACS-ethenyl N-methyl-N-propan-2-ylcarbamothioate
SMILESC=CSC(=O)N(C)C(C)C
InChIInChI=1S/C7H13NOS/c1-5-10-7(9)8(4)6(2)3/h5-6H,1H2,2-4H3
InChIKeyFFGZUTHTNQCHNB-UHFFFAOYSA-N
MW159.25 g/mol
LogP2.32
Rot. Bonds2

About S-ethenyl N-methyl-N-propan-2-ylcarbamothioate

S-ethenyl N-methyl-N-propan-2-ylcarbamothioate (PubChem CID 170083935) has the molecular formula C7H13NOS and a molecular weight of 159.25 g/mol. Its IUPAC name is S-ethenyl N-methyl-N-propan-2-ylcarbamothioate.

Molecular Properties

Compound NameS-ethenyl N-methyl-N-propan-2-ylcarbamothioate
PubChem CID170083935
Molecular FormulaC7H13NOS
Molecular Weight159.25 g/mol
Exact Mass159.07
IUPAC NameS-ethenyl N-methyl-N-propan-2-ylcarbamothioate
SMILESC=CSC(=O)N(C)C(C)C
InChIInChI=1S/C7H13NOS/c1-5-10-7(9)8(4)6(2)3/h5-6H,1H2,2-4H3
InChIKeyFFGZUTHTNQCHNB-UHFFFAOYSA-N
XLogP2.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 52.32
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-ethenyl N-methyl-N-propan-2-ylcarbamothioate?
The IUPAC name of S-ethenyl N-methyl-N-propan-2-ylcarbamothioate (CID 170083935) is S-ethenyl N-methyl-N-propan-2-ylcarbamothioate.
What is the SMILES notation for S-ethenyl N-methyl-N-propan-2-ylcarbamothioate?
The canonical SMILES for S-ethenyl N-methyl-N-propan-2-ylcarbamothioate is C=CSC(=O)N(C)C(C)C.
What is the InChIKey of S-ethenyl N-methyl-N-propan-2-ylcarbamothioate?
The InChIKey is FFGZUTHTNQCHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NOS/c1-5-10-7(9)8(4)6(2)3/h5-6H,1H2,2-4H3.
What are the key properties of S-ethenyl N-methyl-N-propan-2-ylcarbamothioate?
S-ethenyl N-methyl-N-propan-2-ylcarbamothioate has a molecular weight of 159.25 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethenyl N-methyl-N-propan-2-ylcarbamothioate is sourced from PubChem (CID 170083935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).