4-(3,4,5-trimethoxyphenyl)sulfanylbenzene-1,3-diamine

C15H18N2O3S — CID 627811

IUPAC4-(3,4,5-trimethoxyphenyl)sulfanylbenzene-1,3-diamine
SMILESCOc1cc(Sc2ccc(N)cc2N)cc(OC)c1OC
InChIInChI=1S/C15H18N2O3S/c1-18-12-7-10(8-13(19-2)15(12)20-3)21-14-5-4-9(16)6-11(14)17/h4-8H,16-17H2,1-3H3
InChIKeyXKPYEAHTQQQACV-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.03
Rot. Bonds5

About 4-(3,4,5-trimethoxyphenyl)sulfanylbenzene-1,3-diamine

4-(3,4,5-trimethoxyphenyl)sulfanylbenzene-1,3-diamine (PubChem CID 627811) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 4-(3,4,5-trimethoxyphenyl)sulfanylbenzene-1,3-diamine.

Molecular Properties

Compound Name4-(3,4,5-trimethoxyphenyl)sulfanylbenzene-1,3-diamine
PubChem CID627811
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name4-(3,4,5-trimethoxyphenyl)sulfanylbenzene-1,3-diamine
SMILESCOc1cc(Sc2ccc(N)cc2N)cc(OC)c1OC
InChIInChI=1S/C15H18N2O3S/c1-18-12-7-10(8-13(19-2)15(12)20-3)21-14-5-4-9(16)6-11(14)17/h4-8H,16-17H2,1-3H3
InChIKeyXKPYEAHTQQQACV-UHFFFAOYSA-N
XLogP3.03
TPSA79.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4,5-trimethoxyphenyl)sulfanylbenzene-1,3-diamine?
The IUPAC name of 4-(3,4,5-trimethoxyphenyl)sulfanylbenzene-1,3-diamine (CID 627811) is 4-(3,4,5-trimethoxyphenyl)sulfanylbenzene-1,3-diamine.
What is the SMILES notation for 4-(3,4,5-trimethoxyphenyl)sulfanylbenzene-1,3-diamine?
The canonical SMILES for 4-(3,4,5-trimethoxyphenyl)sulfanylbenzene-1,3-diamine is COc1cc(Sc2ccc(N)cc2N)cc(OC)c1OC.
What is the InChIKey of 4-(3,4,5-trimethoxyphenyl)sulfanylbenzene-1,3-diamine?
The InChIKey is XKPYEAHTQQQACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-18-12-7-10(8-13(19-2)15(12)20-3)21-14-5-4-9(16)6-11(14)17/h4-8H,16-17H2,1-3H3.
What are the key properties of 4-(3,4,5-trimethoxyphenyl)sulfanylbenzene-1,3-diamine?
4-(3,4,5-trimethoxyphenyl)sulfanylbenzene-1,3-diamine has a molecular weight of 306.39 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,5-trimethoxyphenyl)sulfanylbenzene-1,3-diamine is sourced from PubChem (CID 627811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).