(4-methoxyphenyl)methyliminocarbamothioic S-acid

C9H10N2O2S — CID 175036272

IUPAC(4-methoxyphenyl)methyliminocarbamothioic S-acid
SMILESCOc1ccc(C/N=N/C(=O)S)cc1
InChIInChI=1S/C9H10N2O2S/c1-13-8-4-2-7(3-5-8)6-10-11-9(12)14/h2-5H,6H2,1H3,(H,12,14)/b11-10+
InChIKeyOZKICTOFDYLSLV-ZHACJKMWSA-N
MW210.26 g/mol
LogP2.70
Rot. Bonds3

About (4-methoxyphenyl)methyliminocarbamothioic S-acid

(4-methoxyphenyl)methyliminocarbamothioic S-acid (PubChem CID 175036272) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is (4-methoxyphenyl)methyliminocarbamothioic S-acid.

Molecular Properties

Compound Name(4-methoxyphenyl)methyliminocarbamothioic S-acid
PubChem CID175036272
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Name(4-methoxyphenyl)methyliminocarbamothioic S-acid
SMILESCOc1ccc(C/N=N/C(=O)S)cc1
InChIInChI=1S/C9H10N2O2S/c1-13-8-4-2-7(3-5-8)6-10-11-9(12)14/h2-5H,6H2,1H3,(H,12,14)/b11-10+
InChIKeyOZKICTOFDYLSLV-ZHACJKMWSA-N
XLogP2.70
TPSA51.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 139442271
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CID 90925844
(4-methoxyphenyl)methanol
CID 7738
(4-methoxyphenyl)methyl-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;oxalic acid
CID 154735098
methyl N-[3-(4-methoxyphenyl)propanoylamino]carbamate
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3-(4-methoxyphenyl)-2-nitropropanethioic S-acid
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(4-methoxyphenyl) 2-(4-methoxyphenyl)acetate
CID 914131
[4-[(4-methoxyphenyl)diazenyl]phenyl]methyl carbonochloridate
CID 87506222
2-[(4-methoxyphenyl)methyldiazenyl]-N-(4-sulfamoylphenyl)acetamide
CID 86766210
ethane;(4-methoxyphenyl)methanethiol
CID 143963839
N-[(4-methoxyphenyl)methyl]-2-sulfanylacetamide
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CID 162405653

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyliminocarbamothioic S-acid?
The IUPAC name of (4-methoxyphenyl)methyliminocarbamothioic S-acid (CID 175036272) is (4-methoxyphenyl)methyliminocarbamothioic S-acid.
What is the SMILES notation for (4-methoxyphenyl)methyliminocarbamothioic S-acid?
The canonical SMILES for (4-methoxyphenyl)methyliminocarbamothioic S-acid is COc1ccc(C/N=N/C(=O)S)cc1.
What is the InChIKey of (4-methoxyphenyl)methyliminocarbamothioic S-acid?
The InChIKey is OZKICTOFDYLSLV-ZHACJKMWSA-N. The full InChI is InChI=1S/C9H10N2O2S/c1-13-8-4-2-7(3-5-8)6-10-11-9(12)14/h2-5H,6H2,1H3,(H,12,14)/b11-10+.
What are the key properties of (4-methoxyphenyl)methyliminocarbamothioic S-acid?
(4-methoxyphenyl)methyliminocarbamothioic S-acid has a molecular weight of 210.26 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyliminocarbamothioic S-acid is sourced from PubChem (CID 175036272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).