5-methoxy-3-N-(1-oxothian-4-yl)benzene-1,3-diamine

C12H18N2O2S — CID 113479702

IUPAC5-methoxy-3-N-(1-oxothian-4-yl)benzene-1,3-diamine
SMILESCOc1cc(N)cc(NC2CCS(=O)CC2)c1
InChIInChI=1S/C12H18N2O2S/c1-16-12-7-9(13)6-11(8-12)14-10-2-4-17(15)5-3-10/h6-8,10,14H,2-5,13H2,1H3
InChIKeyXGBLFWLNQGFUNR-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.60
Rot. Bonds3

About 5-methoxy-3-N-(1-oxothian-4-yl)benzene-1,3-diamine

5-methoxy-3-N-(1-oxothian-4-yl)benzene-1,3-diamine (PubChem CID 113479702) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 5-methoxy-3-N-(1-oxothian-4-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-methoxy-3-N-(1-oxothian-4-yl)benzene-1,3-diamine
PubChem CID113479702
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name5-methoxy-3-N-(1-oxothian-4-yl)benzene-1,3-diamine
SMILESCOc1cc(N)cc(NC2CCS(=O)CC2)c1
InChIInChI=1S/C12H18N2O2S/c1-16-12-7-9(13)6-11(8-12)14-10-2-4-17(15)5-3-10/h6-8,10,14H,2-5,13H2,1H3
InChIKeyXGBLFWLNQGFUNR-UHFFFAOYSA-N
XLogP1.60
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-N-(4-ethylcyclohexyl)-5-methoxybenzene-1,3-diamine
CID 80745621
3-N-(1,1-dioxothiolan-3-yl)-5-methoxybenzene-1,3-diamine
CID 80721928
4-(3-amino-5-methoxyanilino)pyrrolidin-2-one
CID 106183164
3-N-(3,3-dimethylcyclopentyl)-5-methoxybenzene-1,3-diamine
CID 114543322
N-(4-methoxy-2-methylphenyl)-1-oxothian-4-amine
CID 62871144
N-(4-methoxy-3-methylphenyl)-1-oxothian-4-amine
CID 54981489
5-methoxy-3-N-(2-methylcyclopentyl)benzene-1,3-diamine
CID 80735658
1-oxo-N-(3,4,5-trifluorophenyl)thian-4-amine
CID 62808780
3-(2,2-dimethylhydrazinyl)-5-methoxyaniline
CID 83012689
3-N-(cyclopropylmethyl)-5-methoxybenzene-1,3-diamine
CID 80726384
5-ethoxy-3-N-(3-methoxycyclobutyl)benzene-1,3-diamine
CID 114118750
3-N-cyclopentyl-5-propoxybenzene-1,3-diamine
CID 80725311

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-N-(1-oxothian-4-yl)benzene-1,3-diamine?
The IUPAC name of 5-methoxy-3-N-(1-oxothian-4-yl)benzene-1,3-diamine (CID 113479702) is 5-methoxy-3-N-(1-oxothian-4-yl)benzene-1,3-diamine.
What is the SMILES notation for 5-methoxy-3-N-(1-oxothian-4-yl)benzene-1,3-diamine?
The canonical SMILES for 5-methoxy-3-N-(1-oxothian-4-yl)benzene-1,3-diamine is COc1cc(N)cc(NC2CCS(=O)CC2)c1.
What is the InChIKey of 5-methoxy-3-N-(1-oxothian-4-yl)benzene-1,3-diamine?
The InChIKey is XGBLFWLNQGFUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-16-12-7-9(13)6-11(8-12)14-10-2-4-17(15)5-3-10/h6-8,10,14H,2-5,13H2,1H3.
What are the key properties of 5-methoxy-3-N-(1-oxothian-4-yl)benzene-1,3-diamine?
5-methoxy-3-N-(1-oxothian-4-yl)benzene-1,3-diamine has a molecular weight of 254.35 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-N-(1-oxothian-4-yl)benzene-1,3-diamine is sourced from PubChem (CID 113479702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).