(3,4-dimethoxyphenyl)methylcarbamothioic S-acid

C10H13NO3S — CID 115169922

IUPAC(3,4-dimethoxyphenyl)methylcarbamothioic S-acid
SMILESCOc1ccc(CNC(=O)S)cc1OC
InChIInChI=1S/C10H13NO3S/c1-13-8-4-3-7(5-9(8)14-2)6-11-10(12)15/h3-5H,6H2,1-2H3,(H2,11,12,15)
InChIKeyOERAOYGBEDDKPP-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.84
Rot. Bonds4

About (3,4-dimethoxyphenyl)methylcarbamothioic S-acid

(3,4-dimethoxyphenyl)methylcarbamothioic S-acid (PubChem CID 115169922) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)methylcarbamothioic S-acid.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)methylcarbamothioic S-acid
PubChem CID115169922
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name(3,4-dimethoxyphenyl)methylcarbamothioic S-acid
SMILESCOc1ccc(CNC(=O)S)cc1OC
InChIInChI=1S/C10H13NO3S/c1-13-8-4-3-7(5-9(8)14-2)6-11-10(12)15/h3-5H,6H2,1-2H3,(H2,11,12,15)
InChIKeyOERAOYGBEDDKPP-UHFFFAOYSA-N
XLogP1.84
TPSA47.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]oxamide
CID 108984830
1-[(3,4-dimethoxyphenyl)methyl]-3-[(6-methoxynaphthalen-2-yl)methyl]urea
CID 41182139
N-[(3,4-dimethoxyphenyl)methyl]-4-sulfanylbenzamide
CID 107023018
N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]oxamide
CID 108984925
N'-[(3,4-dimethoxyphenyl)methyl]-N-propyloxamide
CID 108983891
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
2-(3,4-dimethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 9483239
1-[(3,4-dimethoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62097486
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 9269129
4-(aminomethyl)-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 23087734
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 7928589
2-(3,4-dihydroxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 113199047

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)methylcarbamothioic S-acid?
The IUPAC name of (3,4-dimethoxyphenyl)methylcarbamothioic S-acid (CID 115169922) is (3,4-dimethoxyphenyl)methylcarbamothioic S-acid.
What is the SMILES notation for (3,4-dimethoxyphenyl)methylcarbamothioic S-acid?
The canonical SMILES for (3,4-dimethoxyphenyl)methylcarbamothioic S-acid is COc1ccc(CNC(=O)S)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)methylcarbamothioic S-acid?
The InChIKey is OERAOYGBEDDKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-13-8-4-3-7(5-9(8)14-2)6-11-10(12)15/h3-5H,6H2,1-2H3,(H2,11,12,15).
What are the key properties of (3,4-dimethoxyphenyl)methylcarbamothioic S-acid?
(3,4-dimethoxyphenyl)methylcarbamothioic S-acid has a molecular weight of 227.28 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)methylcarbamothioic S-acid is sourced from PubChem (CID 115169922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).