[2-(benzenecarbonothioyloxy)-2-oxoethyl]-phenylmethoxycarbamic acid

C17H15NO5S — CID 90877374

IUPAC[2-(benzenecarbonothioyloxy)-2-oxoethyl]-phenylmethoxycarbamic acid
SMILESO=C(CN(OCc1ccccc1)C(=O)O)OC(=S)c1ccccc1
InChIInChI=1S/C17H15NO5S/c19-15(23-16(24)14-9-5-2-6-10-14)11-18(17(20)21)22-12-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,20,21)
InChIKeyOXDYHSYQSFCYRB-UHFFFAOYSA-N
MW345.38 g/mol
LogP3.02
Rot. Bonds6

About [2-(benzenecarbonothioyloxy)-2-oxoethyl]-phenylmethoxycarbamic acid

[2-(benzenecarbonothioyloxy)-2-oxoethyl]-phenylmethoxycarbamic acid (PubChem CID 90877374) has the molecular formula C17H15NO5S and a molecular weight of 345.38 g/mol. Its IUPAC name is [2-(benzenecarbonothioyloxy)-2-oxoethyl]-phenylmethoxycarbamic acid.

Molecular Properties

Compound Name[2-(benzenecarbonothioyloxy)-2-oxoethyl]-phenylmethoxycarbamic acid
PubChem CID90877374
Molecular FormulaC17H15NO5S
Molecular Weight345.38 g/mol
Exact Mass345.07
IUPAC Name[2-(benzenecarbonothioyloxy)-2-oxoethyl]-phenylmethoxycarbamic acid
SMILESO=C(CN(OCc1ccccc1)C(=O)O)OC(=S)c1ccccc1
InChIInChI=1S/C17H15NO5S/c19-15(23-16(24)14-9-5-2-6-10-14)11-18(17(20)21)22-12-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,20,21)
InChIKeyOXDYHSYQSFCYRB-UHFFFAOYSA-N
XLogP3.02
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenylmethoxy(2-phenylmethoxyethyl)carbamic acid
CID 142651909
1-benzyl-1-phenylmethoxyurea
CID 22444379
N-phenylmethoxy-N-prop-2-enylbenzamide
CID 134847084
1-[[4-[3-[4-[[carbamoyl(phenylmethoxy)amino]methyl]benzoyl]benzoyl]phenyl]methyl]-1-phenylmethoxyurea
CID 54061666
benzoyloxy(benzyl)carbamic acid
CID 88793521
cis-(1R,3S)-3-[benzyl(phenylmethoxy)carbamoyl]cyclopentane-1-carboxylic acid
CID 18666440
3-[acetyl(phenylmethoxy)amino]propanoic acid
CID 10060062
methyl 3-[carbamoyl(phenylmethoxy)amino]propanoate
CID 119089437
benzyl benzoate
CID 2345
N-hydroxy-N-phenylmethoxyacetamide
CID 173249339
N-phenylmethoxyacetohydrazide
CID 174450270
2-[methyl(phenylmethoxy)amino]-N-phenylacetamide
CID 71844467

Frequently Asked Questions

What is the IUPAC name of [2-(benzenecarbonothioyloxy)-2-oxoethyl]-phenylmethoxycarbamic acid?
The IUPAC name of [2-(benzenecarbonothioyloxy)-2-oxoethyl]-phenylmethoxycarbamic acid (CID 90877374) is [2-(benzenecarbonothioyloxy)-2-oxoethyl]-phenylmethoxycarbamic acid.
What is the SMILES notation for [2-(benzenecarbonothioyloxy)-2-oxoethyl]-phenylmethoxycarbamic acid?
The canonical SMILES for [2-(benzenecarbonothioyloxy)-2-oxoethyl]-phenylmethoxycarbamic acid is O=C(CN(OCc1ccccc1)C(=O)O)OC(=S)c1ccccc1.
What is the InChIKey of [2-(benzenecarbonothioyloxy)-2-oxoethyl]-phenylmethoxycarbamic acid?
The InChIKey is OXDYHSYQSFCYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5S/c19-15(23-16(24)14-9-5-2-6-10-14)11-18(17(20)21)22-12-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,20,21).
What are the key properties of [2-(benzenecarbonothioyloxy)-2-oxoethyl]-phenylmethoxycarbamic acid?
[2-(benzenecarbonothioyloxy)-2-oxoethyl]-phenylmethoxycarbamic acid has a molecular weight of 345.38 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzenecarbonothioyloxy)-2-oxoethyl]-phenylmethoxycarbamic acid is sourced from PubChem (CID 90877374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).