O-benzyl N-(2-phenylethyl)carbamothioate;methanethioic S-acid

C17H19NO2S2 — CID 174994578

IUPACO-benzyl N-(2-phenylethyl)carbamothioate;methanethioic S-acid
SMILESO=CS.S=C(NCCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C16H17NOS.CH2OS/c19-16(18-13-15-9-5-2-6-10-15)17-12-11-14-7-3-1-4-8-14;2-1-3/h1-10H,11-13H2,(H,17,19);1H,(H,2,3)
InChIKeyXWQGNXYVCFAECN-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.43
Rot. Bonds5

About O-benzyl N-(2-phenylethyl)carbamothioate;methanethioic S-acid

O-benzyl N-(2-phenylethyl)carbamothioate;methanethioic S-acid (PubChem CID 174994578) has the molecular formula C17H19NO2S2 and a molecular weight of 333.48 g/mol. Its IUPAC name is O-benzyl N-(2-phenylethyl)carbamothioate;methanethioic S-acid.

Molecular Properties

Compound NameO-benzyl N-(2-phenylethyl)carbamothioate;methanethioic S-acid
PubChem CID174994578
Molecular FormulaC17H19NO2S2
Molecular Weight333.48 g/mol
Exact Mass333.09
IUPAC NameO-benzyl N-(2-phenylethyl)carbamothioate;methanethioic S-acid
SMILESO=CS.S=C(NCCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C16H17NOS.CH2OS/c19-16(18-13-15-9-5-2-6-10-15)17-12-11-14-7-3-1-4-8-14;2-1-3/h1-10H,11-13H2,(H,17,19);1H,(H,2,3)
InChIKeyXWQGNXYVCFAECN-UHFFFAOYSA-N
XLogP3.43
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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
benzyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
CID 14103856
benzyl N-[2-(4-ethylphenyl)ethyl]carbamate
CID 90974027
2-phenylethylcarbamothioic S-acid
CID 11116669
N-(2-phenylethyl)ethanethioamide
CID 58678856
benzyl N-[(2R)-1-oxo-1-(2-phenylethylamino)-3-sulfanylpropan-2-yl]carbamate
CID 54181079
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005
N-(2-phenylethyl)benzenecarbothioamide
CID 708576
sodium N-(2-phenylethyl)carbamodithioate
CID 23697126
2-phenylethylcarbamothioylsulfanyl N-(2-phenylethyl)carbamodithioate
CID 154488014
benzyl N-[2-(4-ethynylphenyl)ethyl]carbamate
CID 138986465
4-amino-N-(2-phenylethyl)-4-sulfanylidenebutanamide
CID 94263404

Frequently Asked Questions

What is the IUPAC name of O-benzyl N-(2-phenylethyl)carbamothioate;methanethioic S-acid?
The IUPAC name of O-benzyl N-(2-phenylethyl)carbamothioate;methanethioic S-acid (CID 174994578) is O-benzyl N-(2-phenylethyl)carbamothioate;methanethioic S-acid.
What is the SMILES notation for O-benzyl N-(2-phenylethyl)carbamothioate;methanethioic S-acid?
The canonical SMILES for O-benzyl N-(2-phenylethyl)carbamothioate;methanethioic S-acid is O=CS.S=C(NCCc1ccccc1)OCc1ccccc1.
What is the InChIKey of O-benzyl N-(2-phenylethyl)carbamothioate;methanethioic S-acid?
The InChIKey is XWQGNXYVCFAECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS.CH2OS/c19-16(18-13-15-9-5-2-6-10-15)17-12-11-14-7-3-1-4-8-14;2-1-3/h1-10H,11-13H2,(H,17,19);1H,(H,2,3).
What are the key properties of O-benzyl N-(2-phenylethyl)carbamothioate;methanethioic S-acid?
O-benzyl N-(2-phenylethyl)carbamothioate;methanethioic S-acid has a molecular weight of 333.48 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-benzyl N-(2-phenylethyl)carbamothioate;methanethioic S-acid is sourced from PubChem (CID 174994578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).