S-benzyl N-(oxomethylidene)carbamothioate

C9H7NO2S — CID 12673105

IUPACS-benzyl N-(oxomethylidene)carbamothioate
SMILESO=C=NC(=O)SCc1ccccc1
InChIInChI=1S/C9H7NO2S/c11-7-10-9(12)13-6-8-4-2-1-3-5-8/h1-5H,6H2
InChIKeyVWOVPXRFBYEXGF-UHFFFAOYSA-N
MW193.23 g/mol
LogP2.38
Rot. Bonds2

About S-benzyl N-(oxomethylidene)carbamothioate

S-benzyl N-(oxomethylidene)carbamothioate (PubChem CID 12673105) has the molecular formula C9H7NO2S and a molecular weight of 193.23 g/mol. Its IUPAC name is S-benzyl N-(oxomethylidene)carbamothioate.

Molecular Properties

Compound NameS-benzyl N-(oxomethylidene)carbamothioate
PubChem CID12673105
Molecular FormulaC9H7NO2S
Molecular Weight193.23 g/mol
Exact Mass193.02
IUPAC NameS-benzyl N-(oxomethylidene)carbamothioate
SMILESO=C=NC(=O)SCc1ccccc1
InChIInChI=1S/C9H7NO2S/c11-7-10-9(12)13-6-8-4-2-1-3-5-8/h1-5H,6H2
InChIKeyVWOVPXRFBYEXGF-UHFFFAOYSA-N
XLogP2.38
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

3-benzylsulfanyl-3-oxopropanoic acid
CID 11816634
benzylsulfanylmethanethioic S-acid;hydrochloride
CID 88841648
S-benzyl N-phenylcarbamothioate
CID 11459176
S-benzyl 3-oxo-3-phenylpropanethioate
CID 10730767
S-benzyl dodecanethioate;S-benzyl tetradecanethioate
CID 161441582
bis(benzylsulfanyl)carbamic acid
CID 18407492
S-benzyl ethanethioate;propanoic acid
CID 157378732
(benzyldisulfanyl)methylbenzene;carbamic acid
CID 159723781
benzyl(oxido)carbamic acid
CID 54711063
2-aminoethylsulfanyl(benzylsulfanyl)methanone;hydrochloride
CID 24836638
2-(benzylsulfanylcarbonylamino)benzoic acid
CID 155166294
1-fluoroethenylsulfanylmethylbenzene
CID 10877515

Frequently Asked Questions

What is the IUPAC name of S-benzyl N-(oxomethylidene)carbamothioate?
The IUPAC name of S-benzyl N-(oxomethylidene)carbamothioate (CID 12673105) is S-benzyl N-(oxomethylidene)carbamothioate.
What is the SMILES notation for S-benzyl N-(oxomethylidene)carbamothioate?
The canonical SMILES for S-benzyl N-(oxomethylidene)carbamothioate is O=C=NC(=O)SCc1ccccc1.
What is the InChIKey of S-benzyl N-(oxomethylidene)carbamothioate?
The InChIKey is VWOVPXRFBYEXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S/c11-7-10-9(12)13-6-8-4-2-1-3-5-8/h1-5H,6H2.
What are the key properties of S-benzyl N-(oxomethylidene)carbamothioate?
S-benzyl N-(oxomethylidene)carbamothioate has a molecular weight of 193.23 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl N-(oxomethylidene)carbamothioate is sourced from PubChem (CID 12673105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).