O-benzyl N-(1-hydroxyethyl)carbamothioate;carbamothioic S-acid

C11H16N2O3S2 — CID 88694362

IUPACO-benzyl N-(1-hydroxyethyl)carbamothioate;carbamothioic S-acid
SMILESCC(O)NC(=S)OCc1ccccc1.NC(=O)S
InChIInChI=1S/C10H13NO2S.CH3NOS/c1-8(12)11-10(14)13-7-9-5-3-2-4-6-9;2-1(3)4/h2-6,8,12H,7H2,1H3,(H,11,14);(H3,2,3,4)
InChIKeyLCFVCGHLXZRIEO-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.41
Rot. Bonds3

About O-benzyl N-(1-hydroxyethyl)carbamothioate;carbamothioic S-acid

O-benzyl N-(1-hydroxyethyl)carbamothioate;carbamothioic S-acid (PubChem CID 88694362) has the molecular formula C11H16N2O3S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is O-benzyl N-(1-hydroxyethyl)carbamothioate;carbamothioic S-acid.

Molecular Properties

Compound NameO-benzyl N-(1-hydroxyethyl)carbamothioate;carbamothioic S-acid
PubChem CID88694362
Molecular FormulaC11H16N2O3S2
Molecular Weight288.39 g/mol
Exact Mass288.06
IUPAC NameO-benzyl N-(1-hydroxyethyl)carbamothioate;carbamothioic S-acid
SMILESCC(O)NC(=S)OCc1ccccc1.NC(=O)S
InChIInChI=1S/C10H13NO2S.CH3NOS/c1-8(12)11-10(14)13-7-9-5-3-2-4-6-9;2-1(3)4/h2-6,8,12H,7H2,1H3,(H,11,14);(H3,2,3,4)
InChIKeyLCFVCGHLXZRIEO-UHFFFAOYSA-N
XLogP1.41
TPSA84.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

O-benzyl N-aminocarbamothioate
CID 54554304
(2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58703506
benzyl 1-iodopropylcarbamothioyl carbonate
CID 155073949
benzyl carbamate;heptahydrochloride
CID 141351835
benzyl 3-hydroxybutanoate
CID 562226
benzyl (2S,3R)-2-carbamoyl-3-hydroxybutanoate
CID 22843274
benzyl (2S)-3-methyl-2-(methylamino)butanoate
CID 7020231
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl N-carbamothioylcarbamate
CID 23366039
benzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 86654757
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564

Frequently Asked Questions

What is the IUPAC name of O-benzyl N-(1-hydroxyethyl)carbamothioate;carbamothioic S-acid?
The IUPAC name of O-benzyl N-(1-hydroxyethyl)carbamothioate;carbamothioic S-acid (CID 88694362) is O-benzyl N-(1-hydroxyethyl)carbamothioate;carbamothioic S-acid.
What is the SMILES notation for O-benzyl N-(1-hydroxyethyl)carbamothioate;carbamothioic S-acid?
The canonical SMILES for O-benzyl N-(1-hydroxyethyl)carbamothioate;carbamothioic S-acid is CC(O)NC(=S)OCc1ccccc1.NC(=O)S.
What is the InChIKey of O-benzyl N-(1-hydroxyethyl)carbamothioate;carbamothioic S-acid?
The InChIKey is LCFVCGHLXZRIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S.CH3NOS/c1-8(12)11-10(14)13-7-9-5-3-2-4-6-9;2-1(3)4/h2-6,8,12H,7H2,1H3,(H,11,14);(H3,2,3,4).
What are the key properties of O-benzyl N-(1-hydroxyethyl)carbamothioate;carbamothioic S-acid?
O-benzyl N-(1-hydroxyethyl)carbamothioate;carbamothioic S-acid has a molecular weight of 288.39 g/mol, XLogP of 1.41, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-benzyl N-(1-hydroxyethyl)carbamothioate;carbamothioic S-acid is sourced from PubChem (CID 88694362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).