2-amino-4,5-dimethoxybenzenecarbothioamide

C9H12N2O2S — CID 82673739

IUPAC2-amino-4,5-dimethoxybenzenecarbothioamide
SMILESCOc1cc(N)c(C(N)=S)cc1OC
InChIInChI=1S/C9H12N2O2S/c1-12-7-3-5(9(11)14)6(10)4-8(7)13-2/h3-4H,10H2,1-2H3,(H2,11,14)
InChIKeyMMFBQWVQXDCWDY-UHFFFAOYSA-N
MW212.27 g/mol
LogP0.92
Rot. Bonds3

About 2-amino-4,5-dimethoxybenzenecarbothioamide

2-amino-4,5-dimethoxybenzenecarbothioamide (PubChem CID 82673739) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 2-amino-4,5-dimethoxybenzenecarbothioamide.

Molecular Properties

Compound Name2-amino-4,5-dimethoxybenzenecarbothioamide
PubChem CID82673739
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name2-amino-4,5-dimethoxybenzenecarbothioamide
SMILESCOc1cc(N)c(C(N)=S)cc1OC
InChIInChI=1S/C9H12N2O2S/c1-12-7-3-5(9(11)14)6(10)4-8(7)13-2/h3-4H,10H2,1-2H3,(H2,11,14)
InChIKeyMMFBQWVQXDCWDY-UHFFFAOYSA-N
XLogP0.92
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4,5-dimethoxybenzenecarbothioamide
CID 60925363
1-(2-amino-4,5-dimethoxyphenyl)ethanone;hydrobromide
CID 172866698
4,5-dimethoxy-2-(1-methoxyethenyl)aniline
CID 90350857
(Z)-2-amino-3-(2-amino-4,5-dimethoxyphenyl)but-2-enenitrile
CID 163274622
2-amino-N-hydroxy-4,5-dimethoxybenzamide
CID 11535831
1-(2-amino-4,5-dimethoxyphenyl)propan-1-one
CID 7148511
3-amino-4-methoxybenzenecarbothioamide
CID 91875277
2-amino-4,5-dimethoxy-N'-phenylbenzenecarboximidamide
CID 86278868
2-amino-4,5-dihydroxybenzoic acid;2-amino-4,5-dimethoxybenzoic acid
CID 159164706
2-amino-4,5-dimethoxy-N-methylbenzohydrazide
CID 145124941
4-amino-5-fluoro-2-methoxybenzamide
CID 124706175
5-chloro-4-methoxy-2-methylbenzenecarbothioamide
CID 82492980

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-dimethoxybenzenecarbothioamide?
The IUPAC name of 2-amino-4,5-dimethoxybenzenecarbothioamide (CID 82673739) is 2-amino-4,5-dimethoxybenzenecarbothioamide.
What is the SMILES notation for 2-amino-4,5-dimethoxybenzenecarbothioamide?
The canonical SMILES for 2-amino-4,5-dimethoxybenzenecarbothioamide is COc1cc(N)c(C(N)=S)cc1OC.
What is the InChIKey of 2-amino-4,5-dimethoxybenzenecarbothioamide?
The InChIKey is MMFBQWVQXDCWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-12-7-3-5(9(11)14)6(10)4-8(7)13-2/h3-4H,10H2,1-2H3,(H2,11,14).
What are the key properties of 2-amino-4,5-dimethoxybenzenecarbothioamide?
2-amino-4,5-dimethoxybenzenecarbothioamide has a molecular weight of 212.27 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5-dimethoxybenzenecarbothioamide is sourced from PubChem (CID 82673739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).