3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4-(trideuterio(113C)methyl)benzene-1,3-diamine

C15H14N4S — CID 91971706

IUPAC3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4-(trideuterio(113C)methyl)benzene-1,3-diamine
SMILES[2H][13C]([2H])([2H])c1ccc(N)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C15H14N4S/c1-10-4-5-12(16)7-13(10)18-15-19-14(9-20-15)11-3-2-6-17-8-11/h2-9H,16H2,1H3,(H,18,19)/i1+1D3
InChIKeyJKQOCRHWVAAVFB-KQORAOOSSA-N
MW286.38 g/mol
LogP3.84
Rot. Bonds4

About 3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4-(trideuterio(113C)methyl)benzene-1,3-diamine

3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4-(trideuterio(113C)methyl)benzene-1,3-diamine (PubChem CID 91971706) has the molecular formula C15H14N4S and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4-(trideuterio(113C)methyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4-(trideuterio(113C)methyl)benzene-1,3-diamine
PubChem CID91971706
Molecular FormulaC15H14N4S
Molecular Weight286.38 g/mol
Exact Mass286.12
IUPAC Name3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4-(trideuterio(113C)methyl)benzene-1,3-diamine
SMILES[2H][13C]([2H])([2H])c1ccc(N)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C15H14N4S/c1-10-4-5-12(16)7-13(10)18-15-19-14(9-20-15)11-3-2-6-17-8-11/h2-9H,16H2,1H3,(H,18,19)/i1+1D3
InChIKeyJKQOCRHWVAAVFB-KQORAOOSSA-N
XLogP3.84
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,3-diamine;1,3-thiazol-2-amine
CID 159379452
4-methyl-3-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,3-diamine
CID 82059283
N-(3,5-dimethylphenyl)-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 58910456
N-(2-ethylphenyl)-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 746667
1-(4-methylphenyl)-3-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]urea
CID 10432011
1-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]-3-(3,4,5-trimethylphenyl)urea
CID 57473566
N,4-dipyridin-3-yl-1,3-thiazol-2-amine
CID 2215784
N-(2-chlorophenyl)-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 1092464
4-methyl-3-N-(5-pyridin-3-yl-1,3-thiazol-2-yl)benzene-1,3-diamine
CID 87619876
CID 89305752
CID 89305752
N-(4-butyl-2-methylphenyl)-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 58791492
3-fluoro-4-methyl-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
CID 59651304

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4-(trideuterio(113C)methyl)benzene-1,3-diamine?
The IUPAC name of 3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4-(trideuterio(113C)methyl)benzene-1,3-diamine (CID 91971706) is 3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4-(trideuterio(113C)methyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4-(trideuterio(113C)methyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4-(trideuterio(113C)methyl)benzene-1,3-diamine is [2H][13C]([2H])([2H])c1ccc(N)cc1Nc1nc(-c2cccnc2)cs1.
What is the InChIKey of 3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4-(trideuterio(113C)methyl)benzene-1,3-diamine?
The InChIKey is JKQOCRHWVAAVFB-KQORAOOSSA-N. The full InChI is InChI=1S/C15H14N4S/c1-10-4-5-12(16)7-13(10)18-15-19-14(9-20-15)11-3-2-6-17-8-11/h2-9H,16H2,1H3,(H,18,19)/i1+1D3.
What are the key properties of 3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4-(trideuterio(113C)methyl)benzene-1,3-diamine?
3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4-(trideuterio(113C)methyl)benzene-1,3-diamine has a molecular weight of 286.38 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-4-(trideuterio(113C)methyl)benzene-1,3-diamine is sourced from PubChem (CID 91971706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).