2-N-[(4-ethynyl-3-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine

C12H9FN4S — CID 168627908

IUPAC2-N-[(4-ethynyl-3-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
SMILESC#Cc1ccc(C=NNc2nc(N)cs2)cc1F
InChIInChI=1S/C12H9FN4S/c1-2-9-4-3-8(5-10(9)13)6-15-17-12-16-11(14)7-18-12/h1,3-7H,14H2,(H,16,17)
InChIKeyGJIKABJDORYTMD-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.29
Rot. Bonds3

About 2-N-[(4-ethynyl-3-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine

2-N-[(4-ethynyl-3-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine (PubChem CID 168627908) has the molecular formula C12H9FN4S and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-N-[(4-ethynyl-3-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[(4-ethynyl-3-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
PubChem CID168627908
Molecular FormulaC12H9FN4S
Molecular Weight260.30 g/mol
Exact Mass260.05
IUPAC Name2-N-[(4-ethynyl-3-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
SMILESC#Cc1ccc(C=NNc2nc(N)cs2)cc1F
InChIInChI=1S/C12H9FN4S/c1-2-9-4-3-8(5-10(9)13)6-15-17-12-16-11(14)7-18-12/h1,3-7H,14H2,(H,16,17)
InChIKeyGJIKABJDORYTMD-UHFFFAOYSA-N
XLogP2.29
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-N-[(4-ethynyl-3-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-fluorophenol
CID 168625668
2-N-[(3-fluoro-4-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625811
2-N-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627477
4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2,5-difluorobenzonitrile
CID 168627739
2-N-[[4-(4-chloro-3-fluorophenyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628160
2-N-[(4-fluoro-3,5-dimethylphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627080
4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-bromophenol
CID 168625614
2-N-[(3-butoxy-4-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626008
2-N-[[4-(cyclohexyloxymethyl)-3-fluorophenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626145
5-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 168625822
2-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625820
2-N-[(4-iodo-3-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628362

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-ethynyl-3-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
The IUPAC name of 2-N-[(4-ethynyl-3-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine (CID 168627908) is 2-N-[(4-ethynyl-3-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 2-N-[(4-ethynyl-3-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
The canonical SMILES for 2-N-[(4-ethynyl-3-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine is C#Cc1ccc(C=NNc2nc(N)cs2)cc1F.
What is the InChIKey of 2-N-[(4-ethynyl-3-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
The InChIKey is GJIKABJDORYTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4S/c1-2-9-4-3-8(5-10(9)13)6-15-17-12-16-11(14)7-18-12/h1,3-7H,14H2,(H,16,17).
What are the key properties of 2-N-[(4-ethynyl-3-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
2-N-[(4-ethynyl-3-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine has a molecular weight of 260.30 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-ethynyl-3-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 168627908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).