4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine bromide

C14H12BrN4S- — CID 53346790

IUPAC4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine bromide
SMILESNc1ccc(Nc2nc(-c3ccncc3)cs2)cc1.[Br-]
InChIInChI=1S/C14H12N4S.BrH/c15-11-1-3-12(4-2-11)17-14-18-13(9-19-14)10-5-7-16-8-6-10;/h1-9H,15H2,(H,17,18);1H/p-1
InChIKeyVMAYVHOFWBMQQR-UHFFFAOYSA-M
MW348.25 g/mol
LogP0.53
Rot. Bonds3

About 4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine bromide

4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine bromide (PubChem CID 53346790) has the molecular formula C14H12BrN4S- and a molecular weight of 348.25 g/mol. Its IUPAC name is 4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine bromide.

Molecular Properties

Compound Name4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine bromide
PubChem CID53346790
Molecular FormulaC14H12BrN4S-
Molecular Weight348.25 g/mol
Exact Mass347.00
IUPAC Name4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine bromide
SMILESNc1ccc(Nc2nc(-c3ccncc3)cs2)cc1.[Br-]
InChIInChI=1S/C14H12N4S.BrH/c15-11-1-3-12(4-2-11)17-14-18-13(9-19-14)10-5-7-16-8-6-10;/h1-9H,15H2,(H,17,18);1H/p-1
InChIKeyVMAYVHOFWBMQQR-UHFFFAOYSA-M
XLogP0.53
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(4-nitrophenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine
CID 158527700
4-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine
CID 1075886
4-[[4-(4-aminophenyl)-1,3-thiazol-2-yl]amino]phenol
CID 118708820
N-(4-fluorophenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine;hydrochloride
CID 163328871
4-(4-aminophenyl)-N-(4-tert-butylphenyl)-1,3-thiazol-2-amine
CID 82028311
4-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzene-1,4-diamine
CID 25101049
N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]methanesulfonamide
CID 110504077
4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzoate
CID 3513785
4-ethyl-1-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,3-diamine
CID 82059246
4-(4-aminophenyl)-N-(4-ethoxyphenyl)-1,3-thiazol-2-amine
CID 13155729
4-methyl-3-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,3-diamine
CID 82059283
N-methyl-4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]benzenesulfonamide
CID 155312775

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine bromide?
The IUPAC name of 4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine bromide (CID 53346790) is 4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine bromide.
What is the SMILES notation for 4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine bromide?
The canonical SMILES for 4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine bromide is Nc1ccc(Nc2nc(-c3ccncc3)cs2)cc1.[Br-].
What is the InChIKey of 4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine bromide?
The InChIKey is VMAYVHOFWBMQQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12N4S.BrH/c15-11-1-3-12(4-2-11)17-14-18-13(9-19-14)10-5-7-16-8-6-10;/h1-9H,15H2,(H,17,18);1H/p-1.
What are the key properties of 4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine bromide?
4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine bromide has a molecular weight of 348.25 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzene-1,4-diamine bromide is sourced from PubChem (CID 53346790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).