(4-acetamido-3-methoxyphenyl)methyl N-ethanethioylcarbamate

C13H16N2O4S — CID 58894087

IUPAC(4-acetamido-3-methoxyphenyl)methyl N-ethanethioylcarbamate
SMILESCOc1cc(COC(=O)NC(C)=S)ccc1NC(C)=O
InChIInChI=1S/C13H16N2O4S/c1-8(16)14-11-5-4-10(6-12(11)18-3)7-19-13(17)15-9(2)20/h4-6H,7H2,1-3H3,(H,14,16)(H,15,17,20)
InChIKeyGQKWMVCOSKLLMY-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.23
Rot. Bonds4

About (4-acetamido-3-methoxyphenyl)methyl N-ethanethioylcarbamate

(4-acetamido-3-methoxyphenyl)methyl N-ethanethioylcarbamate (PubChem CID 58894087) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is (4-acetamido-3-methoxyphenyl)methyl N-ethanethioylcarbamate.

Molecular Properties

Compound Name(4-acetamido-3-methoxyphenyl)methyl N-ethanethioylcarbamate
PubChem CID58894087
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name(4-acetamido-3-methoxyphenyl)methyl N-ethanethioylcarbamate
SMILESCOc1cc(COC(=O)NC(C)=S)ccc1NC(C)=O
InChIInChI=1S/C13H16N2O4S/c1-8(16)14-11-5-4-10(6-12(11)18-3)7-19-13(17)15-9(2)20/h4-6H,7H2,1-3H3,(H,14,16)(H,15,17,20)
InChIKeyGQKWMVCOSKLLMY-UHFFFAOYSA-N
XLogP2.23
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-hydroxyimino-2-oxopropyl)-2-methoxyphenyl]acetamide
CID 173390250
pyridin-4-ylmethyl N-(4-acetyl-2-methoxyphenyl)carbamate
CID 20716333
(3,4-dimethoxyphenyl)methyl N-[4-[[4-[(3,4-dimethoxyphenyl)methoxycarbonylamino]phenyl]methyl]phenyl]carbamate
CID 43835656
N-(4-chloro-2-methoxyphenyl)acetamide
CID 593884
N-[4-(aminomethyl)-2-methoxyphenyl]-3,5-dihydroxybenzamide
CID 107702112
tert-butyl N-[4-(hydroxymethyl)-2-methoxyphenyl]carbamate
CID 86720230
1-[4-(aminomethyl)-2-methoxyphenyl]-3-tert-butylurea
CID 113460330
3-[4-(aminomethyl)-2-methoxyphenyl]-1,1-diethylurea
CID 104848503
N-(2,4,5-trimethoxyphenyl)acetamide
CID 54074808
2-[(4-acetyloxy-3-methoxyphenyl)methoxycarbonylamino]acetic acid
CID 123520978
N-[4-(aminomethyl)-2-methoxyphenyl]-2-cyclohexylacetamide
CID 104847616
[2-methoxy-5-(methoxycarbonyloxymethyl)phenyl]methyl methyl carbonate
CID 58444255

Frequently Asked Questions

What is the IUPAC name of (4-acetamido-3-methoxyphenyl)methyl N-ethanethioylcarbamate?
The IUPAC name of (4-acetamido-3-methoxyphenyl)methyl N-ethanethioylcarbamate (CID 58894087) is (4-acetamido-3-methoxyphenyl)methyl N-ethanethioylcarbamate.
What is the SMILES notation for (4-acetamido-3-methoxyphenyl)methyl N-ethanethioylcarbamate?
The canonical SMILES for (4-acetamido-3-methoxyphenyl)methyl N-ethanethioylcarbamate is COc1cc(COC(=O)NC(C)=S)ccc1NC(C)=O.
What is the InChIKey of (4-acetamido-3-methoxyphenyl)methyl N-ethanethioylcarbamate?
The InChIKey is GQKWMVCOSKLLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-8(16)14-11-5-4-10(6-12(11)18-3)7-19-13(17)15-9(2)20/h4-6H,7H2,1-3H3,(H,14,16)(H,15,17,20).
What are the key properties of (4-acetamido-3-methoxyphenyl)methyl N-ethanethioylcarbamate?
(4-acetamido-3-methoxyphenyl)methyl N-ethanethioylcarbamate has a molecular weight of 296.35 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamido-3-methoxyphenyl)methyl N-ethanethioylcarbamate is sourced from PubChem (CID 58894087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).