S-ethyl N-benzylcarbamothioate

C10H13NOS — CID 2817511

IUPACS-ethyl N-benzylcarbamothioate
SMILESCCSC(=O)NCc1ccccc1
InChIInChI=1S/C10H13NOS/c1-2-13-10(12)11-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12)
InChIKeyXQMYOXRLRSBRPV-UHFFFAOYSA-N
MW195.29 g/mol
LogP2.65
Rot. Bonds3

About S-ethyl N-benzylcarbamothioate

S-ethyl N-benzylcarbamothioate (PubChem CID 2817511) has the molecular formula C10H13NOS and a molecular weight of 195.29 g/mol. Its IUPAC name is S-ethyl N-benzylcarbamothioate.

Molecular Properties

Compound NameS-ethyl N-benzylcarbamothioate
PubChem CID2817511
Molecular FormulaC10H13NOS
Molecular Weight195.29 g/mol
Exact Mass195.07
IUPAC NameS-ethyl N-benzylcarbamothioate
SMILESCCSC(=O)NCc1ccccc1
InChIInChI=1S/C10H13NOS/c1-2-13-10(12)11-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12)
InChIKeyXQMYOXRLRSBRPV-UHFFFAOYSA-N
XLogP2.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 52.65
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

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CID 80654
2-Hydroxy-4-phenylthiazole
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Benzylurea
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N-Benzylacetamide
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Methyl N-(phenylmethyl)carbamodithioate
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2-(2-Fluorophenyl)-1,3-thiazolan-4-one
CID 2732088
Ethanethiol, 2-benzylamino-
CID 136802
4-(4-Methylphenyl)-2,3-dihydro-1,3-thiazol-2-one
CID 5305422
(2R)-2-methyl-N-(phenylmethyl)-3-sulfanyl-propanamide
CID 72947099
2-(benzylthio)-N-(4-methylbenzyl)acetamide
CID 817430
3-(Acetylsulfanyl)-N-benzyl-2-methylpropanimidic acid
CID 2828749
2-Phenyl-1,3-thiazolidin-4-one
CID 290165

Frequently Asked Questions

What is the IUPAC name of S-ethyl N-benzylcarbamothioate?
The IUPAC name of S-ethyl N-benzylcarbamothioate (CID 2817511) is S-ethyl N-benzylcarbamothioate.
What is the SMILES notation for S-ethyl N-benzylcarbamothioate?
The canonical SMILES for S-ethyl N-benzylcarbamothioate is CCSC(=O)NCc1ccccc1.
What is the InChIKey of S-ethyl N-benzylcarbamothioate?
The InChIKey is XQMYOXRLRSBRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NOS/c1-2-13-10(12)11-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12).
What are the key properties of S-ethyl N-benzylcarbamothioate?
S-ethyl N-benzylcarbamothioate has a molecular weight of 195.29 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl N-benzylcarbamothioate is sourced from PubChem (CID 2817511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).