4-[4-(aminomethyl)phenyl]-N-methyl-1,3-thiazol-2-amine;4-(2-bromoacetyl)benzonitrile;4-[2-(methylamino)-1,3-thiazol-4-yl]benzonitrile

C31H28BrN7OS2 — CID 158928579

IUPAC4-[4-(aminomethyl)phenyl]-N-methyl-1,3-thiazol-2-amine;4-(2-bromoacetyl)benzonitrile;4-[2-(methylamino)-1,3-thiazol-4-yl]benzonitrile
SMILESCNc1nc(-c2ccc(C#N)cc2)cs1.CNc1nc(-c2ccc(CN)cc2)cs1.N#Cc1ccc(C(=O)CBr)cc1
InChIInChI=1S/C11H13N3S.C11H9N3S.C9H6BrNO/c2*1-13-11-14-10(7-15-11)9-4-2-8(6-12)3-5-9;10-5-9(12)8-3-1-7(6-11)2-4-8/h2-5,7H,6,12H2,1H3,(H,13,14);2-5,7H,1H3,(H,13,14);1-4H,5H2
InChIKeyJITFLBARIQFKKL-UHFFFAOYSA-N
MW658.65 g/mol
LogP7.17
Rot. Bonds7

About 4-[4-(aminomethyl)phenyl]-N-methyl-1,3-thiazol-2-amine;4-(2-bromoacetyl)benzonitrile;4-[2-(methylamino)-1,3-thiazol-4-yl]benzonitrile

4-[4-(aminomethyl)phenyl]-N-methyl-1,3-thiazol-2-amine;4-(2-bromoacetyl)benzonitrile;4-[2-(methylamino)-1,3-thiazol-4-yl]benzonitrile (PubChem CID 158928579) has the molecular formula C31H28BrN7OS2 and a molecular weight of 658.65 g/mol. Its IUPAC name is 4-[4-(aminomethyl)phenyl]-N-methyl-1,3-thiazol-2-amine;4-(2-bromoacetyl)benzonitrile;4-[2-(methylamino)-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(aminomethyl)phenyl]-N-methyl-1,3-thiazol-2-amine;4-(2-bromoacetyl)benzonitrile;4-[2-(methylamino)-1,3-thiazol-4-yl]benzonitrile
PubChem CID158928579
Molecular FormulaC31H28BrN7OS2
Molecular Weight658.65 g/mol
Exact Mass657.10
IUPAC Name4-[4-(aminomethyl)phenyl]-N-methyl-1,3-thiazol-2-amine;4-(2-bromoacetyl)benzonitrile;4-[2-(methylamino)-1,3-thiazol-4-yl]benzonitrile
SMILESCNc1nc(-c2ccc(C#N)cc2)cs1.CNc1nc(-c2ccc(CN)cc2)cs1.N#Cc1ccc(C(=O)CBr)cc1
InChIInChI=1S/C11H13N3S.C11H9N3S.C9H6BrNO/c2*1-13-11-14-10(7-15-11)9-4-2-8(6-12)3-5-9;10-5-9(12)8-3-1-7(6-11)2-4-8/h2-5,7H,6,12H2,1H3,(H,13,14);2-5,7H,1H3,(H,13,14);1-4H,5H2
InChIKeyJITFLBARIQFKKL-UHFFFAOYSA-N
XLogP7.17
TPSA140.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.65
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(methylamino)-1,3-thiazol-4-yl]benzonitrile
CID 17446227
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide
CID 721661
2-cyano-N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]acetamide
CID 146190059
4-[4-(aminomethyl)phenyl]-N-methyl-1,3-oxazol-2-amine;4-(2-bromoacetyl)benzonitrile;4-[2-(methylamino)-1,3-oxazol-4-yl]benzonitrile;N-[[4-[2-(methylamino)-1,3-oxazol-4-yl]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate;hydrochloride
CID 160680015
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 8718906
4-cyano-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]benzamide
CID 16568157
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3-(4-cyanophenyl)propanamide
CID 41486929
4-[4-(aminomethyl)phenyl]-N-(2,2-dimethylpropyl)-1,3-thiazol-2-amine
CID 59828904
N-[4-[4-(aminomethyl)phenyl]-1,3-thiazol-2-yl]-1,1,1-trifluoromethanesulfonamide
CID 43602747
[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-cyanobenzoate
CID 2416725
N-[4-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]acetamide
CID 4820967
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
CID 4577236

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)phenyl]-N-methyl-1,3-thiazol-2-amine;4-(2-bromoacetyl)benzonitrile;4-[2-(methylamino)-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 4-[4-(aminomethyl)phenyl]-N-methyl-1,3-thiazol-2-amine;4-(2-bromoacetyl)benzonitrile;4-[2-(methylamino)-1,3-thiazol-4-yl]benzonitrile (CID 158928579) is 4-[4-(aminomethyl)phenyl]-N-methyl-1,3-thiazol-2-amine;4-(2-bromoacetyl)benzonitrile;4-[2-(methylamino)-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[4-(aminomethyl)phenyl]-N-methyl-1,3-thiazol-2-amine;4-(2-bromoacetyl)benzonitrile;4-[2-(methylamino)-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 4-[4-(aminomethyl)phenyl]-N-methyl-1,3-thiazol-2-amine;4-(2-bromoacetyl)benzonitrile;4-[2-(methylamino)-1,3-thiazol-4-yl]benzonitrile is CNc1nc(-c2ccc(C#N)cc2)cs1.CNc1nc(-c2ccc(CN)cc2)cs1.N#Cc1ccc(C(=O)CBr)cc1.
What is the InChIKey of 4-[4-(aminomethyl)phenyl]-N-methyl-1,3-thiazol-2-amine;4-(2-bromoacetyl)benzonitrile;4-[2-(methylamino)-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is JITFLBARIQFKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S.C11H9N3S.C9H6BrNO/c2*1-13-11-14-10(7-15-11)9-4-2-8(6-12)3-5-9;10-5-9(12)8-3-1-7(6-11)2-4-8/h2-5,7H,6,12H2,1H3,(H,13,14);2-5,7H,1H3,(H,13,14);1-4H,5H2.
What are the key properties of 4-[4-(aminomethyl)phenyl]-N-methyl-1,3-thiazol-2-amine;4-(2-bromoacetyl)benzonitrile;4-[2-(methylamino)-1,3-thiazol-4-yl]benzonitrile?
4-[4-(aminomethyl)phenyl]-N-methyl-1,3-thiazol-2-amine;4-(2-bromoacetyl)benzonitrile;4-[2-(methylamino)-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 658.65 g/mol, XLogP of 7.17, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)phenyl]-N-methyl-1,3-thiazol-2-amine;4-(2-bromoacetyl)benzonitrile;4-[2-(methylamino)-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 158928579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).