[3-[[4-(2,6-dimethylphenyl)-6-methylsulfanylpyrimidin-2-yl]amino]sulfanylphenyl]-hydroxyazanium

C19H21N4OS2+ — CID 163248084

IUPAC[3-[[4-(2,6-dimethylphenyl)-6-methylsulfanylpyrimidin-2-yl]amino]sulfanylphenyl]-hydroxyazanium
SMILESCSc1cc(-c2c(C)cccc2C)nc(NSc2cccc([NH2+]O)c2)n1
InChIInChI=1S/C19H20N4OS2/c1-12-6-4-7-13(2)18(12)16-11-17(25-3)21-19(20-16)23-26-15-9-5-8-14(10-15)22-24/h4-11,22,24H,1-3H3,(H,20,21,23)/p+1
InChIKeyYURQYCXRIKCQRX-UHFFFAOYSA-O
MW385.54 g/mol
LogP4.19
Rot. Bonds6

About [3-[[4-(2,6-dimethylphenyl)-6-methylsulfanylpyrimidin-2-yl]amino]sulfanylphenyl]-hydroxyazanium

[3-[[4-(2,6-dimethylphenyl)-6-methylsulfanylpyrimidin-2-yl]amino]sulfanylphenyl]-hydroxyazanium (PubChem CID 163248084) has the molecular formula C19H21N4OS2+ and a molecular weight of 385.54 g/mol. Its IUPAC name is [3-[[4-(2,6-dimethylphenyl)-6-methylsulfanylpyrimidin-2-yl]amino]sulfanylphenyl]-hydroxyazanium.

Molecular Properties

Compound Name[3-[[4-(2,6-dimethylphenyl)-6-methylsulfanylpyrimidin-2-yl]amino]sulfanylphenyl]-hydroxyazanium
PubChem CID163248084
Molecular FormulaC19H21N4OS2+
Molecular Weight385.54 g/mol
Exact Mass385.12
IUPAC Name[3-[[4-(2,6-dimethylphenyl)-6-methylsulfanylpyrimidin-2-yl]amino]sulfanylphenyl]-hydroxyazanium
SMILESCSc1cc(-c2c(C)cccc2C)nc(NSc2cccc([NH2+]O)c2)n1
InChIInChI=1S/C19H20N4OS2/c1-12-6-4-7-13(2)18(12)16-11-17(25-3)21-19(20-16)23-26-15-9-5-8-14(10-15)22-24/h4-11,22,24H,1-3H3,(H,20,21,23)/p+1
InChIKeyYURQYCXRIKCQRX-UHFFFAOYSA-O
XLogP4.19
TPSA74.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.54
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(2,6-dimethylphenyl)-6-methylsulfanylpyrimidin-2-yl]amino]sulfanylphenyl]-hydroxyazanium?
The IUPAC name of [3-[[4-(2,6-dimethylphenyl)-6-methylsulfanylpyrimidin-2-yl]amino]sulfanylphenyl]-hydroxyazanium (CID 163248084) is [3-[[4-(2,6-dimethylphenyl)-6-methylsulfanylpyrimidin-2-yl]amino]sulfanylphenyl]-hydroxyazanium.
What is the SMILES notation for [3-[[4-(2,6-dimethylphenyl)-6-methylsulfanylpyrimidin-2-yl]amino]sulfanylphenyl]-hydroxyazanium?
The canonical SMILES for [3-[[4-(2,6-dimethylphenyl)-6-methylsulfanylpyrimidin-2-yl]amino]sulfanylphenyl]-hydroxyazanium is CSc1cc(-c2c(C)cccc2C)nc(NSc2cccc([NH2+]O)c2)n1.
What is the InChIKey of [3-[[4-(2,6-dimethylphenyl)-6-methylsulfanylpyrimidin-2-yl]amino]sulfanylphenyl]-hydroxyazanium?
The InChIKey is YURQYCXRIKCQRX-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20N4OS2/c1-12-6-4-7-13(2)18(12)16-11-17(25-3)21-19(20-16)23-26-15-9-5-8-14(10-15)22-24/h4-11,22,24H,1-3H3,(H,20,21,23)/p+1.
What are the key properties of [3-[[4-(2,6-dimethylphenyl)-6-methylsulfanylpyrimidin-2-yl]amino]sulfanylphenyl]-hydroxyazanium?
[3-[[4-(2,6-dimethylphenyl)-6-methylsulfanylpyrimidin-2-yl]amino]sulfanylphenyl]-hydroxyazanium has a molecular weight of 385.54 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(2,6-dimethylphenyl)-6-methylsulfanylpyrimidin-2-yl]amino]sulfanylphenyl]-hydroxyazanium is sourced from PubChem (CID 163248084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).