O-benzyl N-aminocarbamothioate

C8H10N2OS — CID 54554304

IUPACO-benzyl N-aminocarbamothioate
SMILESNNC(=S)OCc1ccccc1
InChIInChI=1S/C8H10N2OS/c9-10-8(12)11-6-7-4-2-1-3-5-7/h1-5H,6,9H2,(H,10,12)
InChIKeyZMBVVBRZIYJPCH-UHFFFAOYSA-N
MW182.25 g/mol
LogP0.95
Rot. Bonds2

About O-benzyl N-aminocarbamothioate

O-benzyl N-aminocarbamothioate (PubChem CID 54554304) has the molecular formula C8H10N2OS and a molecular weight of 182.25 g/mol. Its IUPAC name is O-benzyl N-aminocarbamothioate.

Molecular Properties

Compound NameO-benzyl N-aminocarbamothioate
PubChem CID54554304
Molecular FormulaC8H10N2OS
Molecular Weight182.25 g/mol
Exact Mass182.05
IUPAC NameO-benzyl N-aminocarbamothioate
SMILESNNC(=S)OCc1ccccc1
InChIInChI=1S/C8H10N2OS/c9-10-8(12)11-6-7-4-2-1-3-5-7/h1-5H,6,9H2,(H,10,12)
InChIKeyZMBVVBRZIYJPCH-UHFFFAOYSA-N
XLogP0.95
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-benzyl N-(1-hydrazinylcyclopropyl)carbamothioate;hydrochloride
CID 86657586
O-benzyl chloromethanethioate
CID 15014336
O-benzyl N-(1-sulfanylcyclopropyl)carbamothioate
CID 161470618
O-benzyl N-(1-hydroxyethyl)carbamothioate;carbamothioic S-acid
CID 88694362
O-benzyl ethanethioate;hydrochloride
CID 140957923
1-O,4-O-dibenzyl (E)-but-2-enebis(thioate)
CID 155919956
O-benzyl N-(benzylideneamino)carbamothioate
CID 154153240
bis(O-benzyl carbamothioate);methanol;zinc
CID 174883043
O-benzyl N-(2-phenylethyl)carbamothioate;methanethioic S-acid
CID 174994578
benzyl carbamate;heptahydrochloride
CID 141351835
benzyl N-carbamothioylcarbamate
CID 23366039
ethoxy(phenylmethoxy)methanethione
CID 87556980

Frequently Asked Questions

What is the IUPAC name of O-benzyl N-aminocarbamothioate?
The IUPAC name of O-benzyl N-aminocarbamothioate (CID 54554304) is O-benzyl N-aminocarbamothioate.
What is the SMILES notation for O-benzyl N-aminocarbamothioate?
The canonical SMILES for O-benzyl N-aminocarbamothioate is NNC(=S)OCc1ccccc1.
What is the InChIKey of O-benzyl N-aminocarbamothioate?
The InChIKey is ZMBVVBRZIYJPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2OS/c9-10-8(12)11-6-7-4-2-1-3-5-7/h1-5H,6,9H2,(H,10,12).
What are the key properties of O-benzyl N-aminocarbamothioate?
O-benzyl N-aminocarbamothioate has a molecular weight of 182.25 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-benzyl N-aminocarbamothioate is sourced from PubChem (CID 54554304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).