N-(2-adamantylideneamino)-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine;hydrobromide

C21H26BrN3S — CID 171114693

IUPACN-(2-adamantylideneamino)-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine;hydrobromide
SMILESBr.Cc1ccc(-c2csc(NN=C3C4CC5CC(C4)CC3C5)n2)cc1C
InChIInChI=1S/C21H25N3S.BrH/c1-12-3-4-16(5-13(12)2)19-11-25-21(22-19)24-23-20-17-7-14-6-15(9-17)10-18(20)8-14;/h3-5,11,14-15,17-18H,6-10H2,1-2H3,(H,22,24);1H/b23-20-;
InChIKeyVWABFHXYEQALGX-QTXBERLJSA-N
MW432.43 g/mol
LogP6.23
Rot. Bonds3

About N-(2-adamantylideneamino)-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine;hydrobromide

N-(2-adamantylideneamino)-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine;hydrobromide (PubChem CID 171114693) has the molecular formula C21H26BrN3S and a molecular weight of 432.43 g/mol. Its IUPAC name is N-(2-adamantylideneamino)-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine;hydrobromide.

Molecular Properties

Compound NameN-(2-adamantylideneamino)-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine;hydrobromide
PubChem CID171114693
Molecular FormulaC21H26BrN3S
Molecular Weight432.43 g/mol
Exact Mass431.10
IUPAC NameN-(2-adamantylideneamino)-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine;hydrobromide
SMILESBr.Cc1ccc(-c2csc(NN=C3C4CC5CC(C4)CC3C5)n2)cc1C
InChIInChI=1S/C21H25N3S.BrH/c1-12-3-4-16(5-13(12)2)19-11-25-21(22-19)24-23-20-17-7-14-6-15(9-17)10-18(20)8-14;/h3-5,11,14-15,17-18H,6-10H2,1-2H3,(H,22,24);1H/b23-20-;
InChIKeyVWABFHXYEQALGX-QTXBERLJSA-N
XLogP6.23
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.43
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[2-(2-adamantylidene)hydrazinyl]-1,3-thiazol-4-yl]phenyl]methanesulfonamide
CID 139230210
[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]hydrazine
CID 7174047
N,4-bis(3,4-dimethylphenyl)-1,3-thiazol-2-amine;hydrobromide
CID 2858486
4-(3,4-dimethylphenyl)-N-propan-2-yl-1,3-thiazol-2-amine
CID 8878327
4-(3,4-dimethylphenyl)-N-[(Z)-pyridin-4-ylmethylideneamino]-1,3-thiazol-2-amine
CID 110538194
N-[(Z)-(4-bromophenyl)methylideneamino]-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine
CID 110533321
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]cyclobutanecarboxamide
CID 1224000
N-[(4-methylcyclohexylidene)amino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 19133250
N-(3-chloro-4-methylphenyl)-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine;hydrobromide
CID 2859307
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]cyclohexanecarboxamide
CID 733842
4-(3,4-dimethylphenyl)-N-(3-methylphenyl)-1,3-thiazol-2-amine
CID 873210
4-(4-iodophenyl)-N-[(Z)-(2-methylcyclopentylidene)amino]-1,3-thiazol-2-amine
CID 71472465

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantylideneamino)-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine;hydrobromide?
The IUPAC name of N-(2-adamantylideneamino)-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine;hydrobromide (CID 171114693) is N-(2-adamantylideneamino)-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine;hydrobromide.
What is the SMILES notation for N-(2-adamantylideneamino)-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine;hydrobromide?
The canonical SMILES for N-(2-adamantylideneamino)-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine;hydrobromide is Br.Cc1ccc(-c2csc(NN=C3C4CC5CC(C4)CC3C5)n2)cc1C.
What is the InChIKey of N-(2-adamantylideneamino)-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine;hydrobromide?
The InChIKey is VWABFHXYEQALGX-QTXBERLJSA-N. The full InChI is InChI=1S/C21H25N3S.BrH/c1-12-3-4-16(5-13(12)2)19-11-25-21(22-19)24-23-20-17-7-14-6-15(9-17)10-18(20)8-14;/h3-5,11,14-15,17-18H,6-10H2,1-2H3,(H,22,24);1H/b23-20-;.
What are the key properties of N-(2-adamantylideneamino)-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine;hydrobromide?
N-(2-adamantylideneamino)-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine;hydrobromide has a molecular weight of 432.43 g/mol, XLogP of 6.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantylideneamino)-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine;hydrobromide is sourced from PubChem (CID 171114693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).