4-methyl-1-N-(4-propan-2-yl-1,3-thiazol-2-yl)benzene-1,3-diamine

C13H17N3S — CID 82059232

IUPAC4-methyl-1-N-(4-propan-2-yl-1,3-thiazol-2-yl)benzene-1,3-diamine
SMILESCc1ccc(Nc2nc(C(C)C)cs2)cc1N
InChIInChI=1S/C13H17N3S/c1-8(2)12-7-17-13(16-12)15-10-5-4-9(3)11(14)6-10/h4-8H,14H2,1-3H3,(H,15,16)
InChIKeyZLLAETJFFVYVBS-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.90
Rot. Bonds3

About 4-methyl-1-N-(4-propan-2-yl-1,3-thiazol-2-yl)benzene-1,3-diamine

4-methyl-1-N-(4-propan-2-yl-1,3-thiazol-2-yl)benzene-1,3-diamine (PubChem CID 82059232) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 4-methyl-1-N-(4-propan-2-yl-1,3-thiazol-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-methyl-1-N-(4-propan-2-yl-1,3-thiazol-2-yl)benzene-1,3-diamine
PubChem CID82059232
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name4-methyl-1-N-(4-propan-2-yl-1,3-thiazol-2-yl)benzene-1,3-diamine
SMILESCc1ccc(Nc2nc(C(C)C)cs2)cc1N
InChIInChI=1S/C13H17N3S/c1-8(2)12-7-17-13(16-12)15-10-5-4-9(3)11(14)6-10/h4-8H,14H2,1-3H3,(H,15,16)
InChIKeyZLLAETJFFVYVBS-UHFFFAOYSA-N
XLogP3.90
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.90
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

4-N-(4-propan-2-yl-1,3-thiazol-2-yl)benzene-1,4-diamine
CID 82059189
1-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-methylbenzene-1,3-diamine
CID 93206370
3-amino-4-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzamide
CID 61480562
4-methyl-1-N-(5-methyl-1,3-thiazol-2-yl)benzene-1,3-diamine
CID 82059164
4-methyl-1-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)benzene-1,3-diamine
CID 82059125
N-(3-chloro-4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-amine
CID 23804659
2-methyl-5-[(4-methyl-1,3-thiazol-2-yl)amino]phenol
CID 53439056
4-chloro-N-(3-chloro-4-methylphenyl)-1,3-thiazol-2-amine
CID 83152094
ethyl 3-amino-2-[(4-propan-2-yl-1,3-thiazol-2-yl)amino]benzoate
CID 115934414
1-N-(4-methoxyphenyl)-4-methylbenzene-1,3-diamine
CID 55130746
4-chloro-N-(3-fluoro-4-methylphenyl)-1,3-thiazol-2-amine
CID 83152809
N,4-bis(3,4-dimethylphenyl)-1,3-thiazol-2-amine;hydrobromide
CID 2858486

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-N-(4-propan-2-yl-1,3-thiazol-2-yl)benzene-1,3-diamine?
The IUPAC name of 4-methyl-1-N-(4-propan-2-yl-1,3-thiazol-2-yl)benzene-1,3-diamine (CID 82059232) is 4-methyl-1-N-(4-propan-2-yl-1,3-thiazol-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 4-methyl-1-N-(4-propan-2-yl-1,3-thiazol-2-yl)benzene-1,3-diamine?
The canonical SMILES for 4-methyl-1-N-(4-propan-2-yl-1,3-thiazol-2-yl)benzene-1,3-diamine is Cc1ccc(Nc2nc(C(C)C)cs2)cc1N.
What is the InChIKey of 4-methyl-1-N-(4-propan-2-yl-1,3-thiazol-2-yl)benzene-1,3-diamine?
The InChIKey is ZLLAETJFFVYVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-8(2)12-7-17-13(16-12)15-10-5-4-9(3)11(14)6-10/h4-8H,14H2,1-3H3,(H,15,16).
What are the key properties of 4-methyl-1-N-(4-propan-2-yl-1,3-thiazol-2-yl)benzene-1,3-diamine?
4-methyl-1-N-(4-propan-2-yl-1,3-thiazol-2-yl)benzene-1,3-diamine has a molecular weight of 247.37 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-N-(4-propan-2-yl-1,3-thiazol-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 82059232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).