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

C17H21FN4OS — CID 168626145

IUPAC2-N-[[4-(cyclohexyloxymethyl)-3-fluorophenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESNc1csc(NN=Cc2ccc(COC3CCCCC3)c(F)c2)n1
InChIInChI=1S/C17H21FN4OS/c18-15-8-12(9-20-22-17-21-16(19)11-24-17)6-7-13(15)10-23-14-4-2-1-3-5-14/h6-9,11,14H,1-5,10,19H2,(H,21,22)
InChIKeyCNLKLCLAGISWAL-UHFFFAOYSA-N
MW348.45 g/mol
LogP4.16
Rot. Bonds6

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

2-N-[[4-(cyclohexyloxymethyl)-3-fluorophenyl]methylideneamino]-1,3-thiazole-2,4-diamine (PubChem CID 168626145) has the molecular formula C17H21FN4OS and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-N-[[4-(cyclohexyloxymethyl)-3-fluorophenyl]methylideneamino]-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[[4-(cyclohexyloxymethyl)-3-fluorophenyl]methylideneamino]-1,3-thiazole-2,4-diamine
PubChem CID168626145
Molecular FormulaC17H21FN4OS
Molecular Weight348.45 g/mol
Exact Mass348.14
IUPAC Name2-N-[[4-(cyclohexyloxymethyl)-3-fluorophenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESNc1csc(NN=Cc2ccc(COC3CCCCC3)c(F)c2)n1
InChIInChI=1S/C17H21FN4OS/c18-15-8-12(9-20-22-17-21-16(19)11-24-17)6-7-13(15)10-23-14-4-2-1-3-5-14/h6-9,11,14H,1-5,10,19H2,(H,21,22)
InChIKeyCNLKLCLAGISWAL-UHFFFAOYSA-N
XLogP4.16
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-N-[[4-[(2,4-difluorophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626092
4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-fluorophenol
CID 168625668
[[4-(cyclopentyloxymethyl)-3-fluorophenyl]methylideneamino]urea
CID 168532079
2-N-[(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625792
2-N-[(4-ethynyl-3-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627908
2-N-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627147
2-[[4-(cyclopentyloxymethyl)-3-fluorophenyl]methylideneamino]guanidine
CID 168590831
N-[[3-fluoro-4-(hexoxymethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617375
2-N-[(3-fluoro-4-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625811
2-N-[(3-butoxy-4-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626008
ethyl 2-[2-[2-[[4-(cyclopropylmethoxymethyl)-3-fluorophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623322
5-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 168625822

Frequently Asked Questions

What is the IUPAC name of 2-N-[[4-(cyclohexyloxymethyl)-3-fluorophenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The IUPAC name of 2-N-[[4-(cyclohexyloxymethyl)-3-fluorophenyl]methylideneamino]-1,3-thiazole-2,4-diamine (CID 168626145) is 2-N-[[4-(cyclohexyloxymethyl)-3-fluorophenyl]methylideneamino]-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 2-N-[[4-(cyclohexyloxymethyl)-3-fluorophenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The canonical SMILES for 2-N-[[4-(cyclohexyloxymethyl)-3-fluorophenyl]methylideneamino]-1,3-thiazole-2,4-diamine is Nc1csc(NN=Cc2ccc(COC3CCCCC3)c(F)c2)n1.
What is the InChIKey of 2-N-[[4-(cyclohexyloxymethyl)-3-fluorophenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The InChIKey is CNLKLCLAGISWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4OS/c18-15-8-12(9-20-22-17-21-16(19)11-24-17)6-7-13(15)10-23-14-4-2-1-3-5-14/h6-9,11,14H,1-5,10,19H2,(H,21,22).
What are the key properties of 2-N-[[4-(cyclohexyloxymethyl)-3-fluorophenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
2-N-[[4-(cyclohexyloxymethyl)-3-fluorophenyl]methylideneamino]-1,3-thiazole-2,4-diamine has a molecular weight of 348.45 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-(cyclohexyloxymethyl)-3-fluorophenyl]methylideneamino]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 168626145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).