S-benzyl N-phenylcarbamothioate

C14H13NOS — CID 11459176

IUPACS-benzyl N-phenylcarbamothioate
SMILESO=C(Nc1ccccc1)SCc1ccccc1
InChIInChI=1S/C14H13NOS/c16-14(15-13-9-5-2-6-10-13)17-11-12-7-3-1-4-8-12/h1-10H,11H2,(H,15,16)
InChIKeyFNMWGSJYOIHGME-UHFFFAOYSA-N
MW243.33 g/mol
LogP4.15
Rot. Bonds3

About S-benzyl N-phenylcarbamothioate

S-benzyl N-phenylcarbamothioate (PubChem CID 11459176) has the molecular formula C14H13NOS and a molecular weight of 243.33 g/mol. Its IUPAC name is S-benzyl N-phenylcarbamothioate.

Molecular Properties

Compound NameS-benzyl N-phenylcarbamothioate
PubChem CID11459176
Molecular FormulaC14H13NOS
Molecular Weight243.33 g/mol
Exact Mass243.07
IUPAC NameS-benzyl N-phenylcarbamothioate
SMILESO=C(Nc1ccccc1)SCc1ccccc1
InChIInChI=1S/C14H13NOS/c16-14(15-13-9-5-2-6-10-13)17-11-12-7-3-1-4-8-12/h1-10H,11H2,(H,15,16)
InChIKeyFNMWGSJYOIHGME-UHFFFAOYSA-N
XLogP4.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-benzyl N-[3-[2-(tert-butylamino)-2-oxoethyl]phenyl]carbamothioate
CID 57285811
2-(benzylsulfanylcarbonylamino)benzoic acid
CID 155166294
2-benzylsulfanyl-N-phenylacetamide
CID 584914
3-benzylsulfanyl-3-oxopropanoic acid
CID 11816634
2-(phenylcarbamoylsulfanyl)ethyl N-phenylcarbamate
CID 58663822
S-heptyl N-phenylcarbamothioate
CID 118643411
S-(pyridin-3-ylmethyl) N-(4-methylsulfanylphenyl)carbamothioate
CID 88794818
benzylsulfanylmethanethioic S-acid;hydrochloride
CID 88841648
3-(phenylcarbamoylsulfanyl)propane-1-sulfonic acid
CID 58663829
(Z)-3-anilino-3-benzylsulfanyl-1-phenyl-2-pyridin-1-ium-1-ylprop-2-en-1-one
CID 23476474
S-(phenylcarbamoyl) ethanethioate
CID 130006234
S-benzyl 3-oxo-3-phenylpropanethioate
CID 10730767

Frequently Asked Questions

What is the IUPAC name of S-benzyl N-phenylcarbamothioate?
The IUPAC name of S-benzyl N-phenylcarbamothioate (CID 11459176) is S-benzyl N-phenylcarbamothioate.
What is the SMILES notation for S-benzyl N-phenylcarbamothioate?
The canonical SMILES for S-benzyl N-phenylcarbamothioate is O=C(Nc1ccccc1)SCc1ccccc1.
What is the InChIKey of S-benzyl N-phenylcarbamothioate?
The InChIKey is FNMWGSJYOIHGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NOS/c16-14(15-13-9-5-2-6-10-13)17-11-12-7-3-1-4-8-12/h1-10H,11H2,(H,15,16).
What are the key properties of S-benzyl N-phenylcarbamothioate?
S-benzyl N-phenylcarbamothioate has a molecular weight of 243.33 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl N-phenylcarbamothioate is sourced from PubChem (CID 11459176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).