(2-amino-5-methoxyphenyl)carbamodithioic acid

C8H10N2OS2 — CID 169433846

IUPAC(2-amino-5-methoxyphenyl)carbamodithioic acid
SMILESCOc1ccc(N)c(NC(=S)S)c1
InChIInChI=1S/C8H10N2OS2/c1-11-5-2-3-6(9)7(4-5)10-8(12)13/h2-4H,9H2,1H3,(H2,10,12,13)
InChIKeyOQJRSCKELIRKCF-UHFFFAOYSA-N
MW214.31 g/mol
LogP1.90
Rot. Bonds2

About (2-amino-5-methoxyphenyl)carbamodithioic acid

(2-amino-5-methoxyphenyl)carbamodithioic acid (PubChem CID 169433846) has the molecular formula C8H10N2OS2 and a molecular weight of 214.31 g/mol. Its IUPAC name is (2-amino-5-methoxyphenyl)carbamodithioic acid.

Molecular Properties

Compound Name(2-amino-5-methoxyphenyl)carbamodithioic acid
PubChem CID169433846
Molecular FormulaC8H10N2OS2
Molecular Weight214.31 g/mol
Exact Mass214.02
IUPAC Name(2-amino-5-methoxyphenyl)carbamodithioic acid
SMILESCOc1ccc(N)c(NC(=S)S)c1
InChIInChI=1S/C8H10N2OS2/c1-11-5-2-3-6(9)7(4-5)10-8(12)13/h2-4H,9H2,1H3,(H2,10,12,13)
InChIKeyOQJRSCKELIRKCF-UHFFFAOYSA-N
XLogP1.90
TPSA47.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-5-methoxyphenyl)cyclobutanecarboxamide;hydrochloride
CID 119421373
N-(2-amino-5-methoxyphenyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide;hydrochloride
CID 119421357
4-methoxy-2-N-(4-methoxyphenyl)benzene-1,2-diamine
CID 69243063
2-(2-amino-5-methoxyanilino)-2-(hydroxymethyl)propane-1,3-diol
CID 107845814
N-(2-amino-5-methoxyphenyl)-5-methylthiophene-2-carboxamide
CID 63258266
N-(2-amino-5-methoxyphenyl)piperidine-1-carboxamide
CID 79155990
N-(2-amino-5-methoxyphenyl)-2,6-dichlorobenzamide
CID 63257918
N-(2-amino-5-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide;hydrochloride
CID 119420928
N-(2-amino-5-methoxyphenyl)-2-(diethylsulfamoyl)acetamide;hydrochloride
CID 119421823
1-(2-amino-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 113463029
N-(2-amino-5-methoxyphenyl)-2-tert-butylsulfanylacetamide
CID 63257845
1-(2-amino-5-methoxyanilino)-1-phenylethanol
CID 150434965

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-methoxyphenyl)carbamodithioic acid?
The IUPAC name of (2-amino-5-methoxyphenyl)carbamodithioic acid (CID 169433846) is (2-amino-5-methoxyphenyl)carbamodithioic acid.
What is the SMILES notation for (2-amino-5-methoxyphenyl)carbamodithioic acid?
The canonical SMILES for (2-amino-5-methoxyphenyl)carbamodithioic acid is COc1ccc(N)c(NC(=S)S)c1.
What is the InChIKey of (2-amino-5-methoxyphenyl)carbamodithioic acid?
The InChIKey is OQJRSCKELIRKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2OS2/c1-11-5-2-3-6(9)7(4-5)10-8(12)13/h2-4H,9H2,1H3,(H2,10,12,13).
What are the key properties of (2-amino-5-methoxyphenyl)carbamodithioic acid?
(2-amino-5-methoxyphenyl)carbamodithioic acid has a molecular weight of 214.31 g/mol, XLogP of 1.90, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-methoxyphenyl)carbamodithioic acid is sourced from PubChem (CID 169433846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).