1-isothiocyanato-2,4-dimethoxybenzene

C9H9NO2S — CID 2736202

IUPAC1-isothiocyanato-2,4-dimethoxybenzene
SMILESCOc1ccc(N=C=S)c(OC)c1
InChIInChI=1S/C9H9NO2S/c1-11-7-3-4-8(10-6-13)9(5-7)12-2/h3-5H,1-2H3
InChIKeyCNXSCEPTSXPBTP-UHFFFAOYSA-N
MW195.24 g/mol
LogP2.44
Rot. Bonds3

About 1-isothiocyanato-2,4-dimethoxybenzene

1-isothiocyanato-2,4-dimethoxybenzene (PubChem CID 2736202) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 1-isothiocyanato-2,4-dimethoxybenzene.

Molecular Properties

Compound Name1-isothiocyanato-2,4-dimethoxybenzene
PubChem CID2736202
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name1-isothiocyanato-2,4-dimethoxybenzene
SMILESCOc1ccc(N=C=S)c(OC)c1
InChIInChI=1S/C9H9NO2S/c1-11-7-3-4-8(10-6-13)9(5-7)12-2/h3-5H,1-2H3
InChIKeyCNXSCEPTSXPBTP-UHFFFAOYSA-N
XLogP2.44
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,4-Dimethoxyaniline
CID 17652
2,4-Dimethoxyaniline hydrochloride
CID 5284385
7-Methoxyresorufin
CID 119220
4-Methoxyphenyl isothiocyanate
CID 75293
p-Ethoxyphenyl isothiocyanate
CID 77006
Benzenamine, 2,6-dimethoxy-
CID 95940
1,3,5-Trimethoxy-2-nitrobenzene
CID 518903
2-Methoxyphenyl Isothiocyanate
CID 520599
Benzene, 1-isocyanato-2-methoxy-
CID 69695
2,4,6-Trimethoxyaniline
CID 84271
2,4-Dimethoxy-1-nitrobenzene
CID 78633
Isothiocyanic acid, 4-methoxy-m-phenylene ester
CID 53391

Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-2,4-dimethoxybenzene?
The IUPAC name of 1-isothiocyanato-2,4-dimethoxybenzene (CID 2736202) is 1-isothiocyanato-2,4-dimethoxybenzene.
What is the SMILES notation for 1-isothiocyanato-2,4-dimethoxybenzene?
The canonical SMILES for 1-isothiocyanato-2,4-dimethoxybenzene is COc1ccc(N=C=S)c(OC)c1.
What is the InChIKey of 1-isothiocyanato-2,4-dimethoxybenzene?
The InChIKey is CNXSCEPTSXPBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-11-7-3-4-8(10-6-13)9(5-7)12-2/h3-5H,1-2H3.
What are the key properties of 1-isothiocyanato-2,4-dimethoxybenzene?
1-isothiocyanato-2,4-dimethoxybenzene has a molecular weight of 195.24 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-2,4-dimethoxybenzene is sourced from PubChem (CID 2736202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).