4-(2,4-dimethylphenyl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1,3-thiazol-2-amine bromide

C18H16BrFN3S- — CID 21203586

IUPAC4-(2,4-dimethylphenyl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1,3-thiazol-2-amine bromide
SMILESCc1ccc(-c2csc(N/N=C/c3ccc(F)cc3)n2)c(C)c1.[Br-]
InChIInChI=1S/C18H16FN3S.BrH/c1-12-3-8-16(13(2)9-12)17-11-23-18(21-17)22-20-10-14-4-6-15(19)7-5-14;/h3-11H,1-2H3,(H,21,22);1H/p-1/b20-10+;
InChIKeyMDIXYRPBUGJKMB-XZISABOOSA-M
MW405.32 g/mol
LogP2.02
Rot. Bonds4

About 4-(2,4-dimethylphenyl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1,3-thiazol-2-amine bromide

4-(2,4-dimethylphenyl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1,3-thiazol-2-amine bromide (PubChem CID 21203586) has the molecular formula C18H16BrFN3S- and a molecular weight of 405.32 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1,3-thiazol-2-amine bromide.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1,3-thiazol-2-amine bromide
PubChem CID21203586
Molecular FormulaC18H16BrFN3S-
Molecular Weight405.32 g/mol
Exact Mass404.02
IUPAC Name4-(2,4-dimethylphenyl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1,3-thiazol-2-amine bromide
SMILESCc1ccc(-c2csc(N/N=C/c3ccc(F)cc3)n2)c(C)c1.[Br-]
InChIInChI=1S/C18H16FN3S.BrH/c1-12-3-8-16(13(2)9-12)17-11-23-18(21-17)22-20-10-14-4-6-15(19)7-5-14;/h3-11H,1-2H3,(H,21,22);1H/p-1/b20-10+;
InChIKeyMDIXYRPBUGJKMB-XZISABOOSA-M
XLogP2.02
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 52.02
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-[(Z)-(4-bromophenyl)methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine
CID 110533320
4-(2,4-dimethylphenyl)-N-[(Z)-pyridin-4-ylmethylideneamino]-1,3-thiazol-2-amine
CID 110538193
4-(4-fluorophenyl)-N-[(Z)-(4-methylphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 6004442
3-[(Z)-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 110537464
4-[(Z)-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenol
CID 136822056
4-(2,4-dimethylphenyl)-N-[(Z)-thiophen-2-ylmethylideneamino]-1,3-thiazol-2-amine
CID 110537943
4-(2,4-dimethoxyphenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110535315
4-(2,4-dimethylphenyl)-N-[(Z)-(3-propoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110534703
4-(2,4-dimethylphenyl)-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 110529730
N-[(E)-benzylideneamino]-4-(3-methylazulen-1-yl)-1,3-thiazol-2-amine
CID 11393768
N-[(E)-(4-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine;hydrobromide
CID 44789214
N-[(Z)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine
CID 110530035

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1,3-thiazol-2-amine bromide?
The IUPAC name of 4-(2,4-dimethylphenyl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1,3-thiazol-2-amine bromide (CID 21203586) is 4-(2,4-dimethylphenyl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1,3-thiazol-2-amine bromide.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1,3-thiazol-2-amine bromide?
The canonical SMILES for 4-(2,4-dimethylphenyl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1,3-thiazol-2-amine bromide is Cc1ccc(-c2csc(N/N=C/c3ccc(F)cc3)n2)c(C)c1.[Br-].
What is the InChIKey of 4-(2,4-dimethylphenyl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1,3-thiazol-2-amine bromide?
The InChIKey is MDIXYRPBUGJKMB-XZISABOOSA-M. The full InChI is InChI=1S/C18H16FN3S.BrH/c1-12-3-8-16(13(2)9-12)17-11-23-18(21-17)22-20-10-14-4-6-15(19)7-5-14;/h3-11H,1-2H3,(H,21,22);1H/p-1/b20-10+;.
What are the key properties of 4-(2,4-dimethylphenyl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1,3-thiazol-2-amine bromide?
4-(2,4-dimethylphenyl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1,3-thiazol-2-amine bromide has a molecular weight of 405.32 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-N-[(E)-(4-fluorophenyl)methylideneamino]-1,3-thiazol-2-amine bromide is sourced from PubChem (CID 21203586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).