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

C14H17FN4OS — CID 168626008

IUPAC2-N-[(3-butoxy-4-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCCCCOc1cc(C=NNc2nc(N)cs2)ccc1F
InChIInChI=1S/C14H17FN4OS/c1-2-3-6-20-12-7-10(4-5-11(12)15)8-17-19-14-18-13(16)9-21-14/h4-5,7-9H,2-3,6,16H2,1H3,(H,18,19)
InChIKeyCIGYYTWIKASKKJ-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.49
Rot. Bonds7

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

2-N-[(3-butoxy-4-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine (PubChem CID 168626008) has the molecular formula C14H17FN4OS and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-N-[(3-butoxy-4-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[(3-butoxy-4-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
PubChem CID168626008
Molecular FormulaC14H17FN4OS
Molecular Weight308.38 g/mol
Exact Mass308.11
IUPAC Name2-N-[(3-butoxy-4-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCCCCOc1cc(C=NNc2nc(N)cs2)ccc1F
InChIInChI=1S/C14H17FN4OS/c1-2-3-6-20-12-7-10(4-5-11(12)15)8-17-19-14-18-13(16)9-21-14/h4-5,7-9H,2-3,6,16H2,1H3,(H,18,19)
InChIKeyCIGYYTWIKASKKJ-UHFFFAOYSA-N
XLogP3.49
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluoro-3-pentoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617263
2-N-[(4-decoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625760
2-N-[(3-chloro-4-propoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626909
2-N-[[3-(2-ethoxyethoxy)-4-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627439
2-N-[(4-butoxy-3-chloro-5-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627026
2-N-[(2-pentoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625942
4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-fluorophenol
CID 168625668
4-methyl-N-[(4-methyl-3-pentoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 168617551
2-N-[[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626637
2-N-[(4-iodo-3-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628362
2-N-[(3,5-difluoro-2-hexoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626009
2-N-[[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627055

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-butoxy-4-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
The IUPAC name of 2-N-[(3-butoxy-4-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine (CID 168626008) is 2-N-[(3-butoxy-4-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 2-N-[(3-butoxy-4-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
The canonical SMILES for 2-N-[(3-butoxy-4-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine is CCCCOc1cc(C=NNc2nc(N)cs2)ccc1F.
What is the InChIKey of 2-N-[(3-butoxy-4-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
The InChIKey is CIGYYTWIKASKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4OS/c1-2-3-6-20-12-7-10(4-5-11(12)15)8-17-19-14-18-13(16)9-21-14/h4-5,7-9H,2-3,6,16H2,1H3,(H,18,19).
What are the key properties of 2-N-[(3-butoxy-4-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
2-N-[(3-butoxy-4-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine has a molecular weight of 308.38 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-butoxy-4-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 168626008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).