2-N-[[3-(prop-2-enoxymethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine

C14H16N4OS — CID 168626078

IUPAC2-N-[[3-(prop-2-enoxymethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESC=CCOCc1cccc(C=NNc2nc(N)cs2)c1
InChIInChI=1S/C14H16N4OS/c1-2-6-19-9-12-5-3-4-11(7-12)8-16-18-14-17-13(15)10-20-14/h2-5,7-8,10H,1,6,9,15H2,(H,17,18)
InChIKeyGYXRFTHHVDEITH-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.87
Rot. Bonds7

About 2-N-[[3-(prop-2-enoxymethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine

2-N-[[3-(prop-2-enoxymethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine (PubChem CID 168626078) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 2-N-[[3-(prop-2-enoxymethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[[3-(prop-2-enoxymethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
PubChem CID168626078
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name2-N-[[3-(prop-2-enoxymethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESC=CCOCc1cccc(C=NNc2nc(N)cs2)c1
InChIInChI=1S/C14H16N4OS/c1-2-6-19-9-12-5-3-4-11(7-12)8-16-18-14-17-13(15)10-20-14/h2-5,7-8,10H,1,6,9,15H2,(H,17,18)
InChIKeyGYXRFTHHVDEITH-UHFFFAOYSA-N
XLogP2.87
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.87
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N-[[3-[(3-methoxyphenyl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626867
[4-[3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]phenyl]methanol
CID 168626606
3-[3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]phenol
CID 168626387
2-N-[[3-(morpholin-4-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625935
2-N-[[3-(methoxymethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625808
2-N-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627876
5-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 168625822
2-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627336
4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-phenylmethoxyphenol
CID 168625810
2-N-[(3-butan-2-yloxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627054
2-N-[[3-[(2-bromophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627303
2-N-[[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627147

Frequently Asked Questions

What is the IUPAC name of 2-N-[[3-(prop-2-enoxymethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The IUPAC name of 2-N-[[3-(prop-2-enoxymethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine (CID 168626078) is 2-N-[[3-(prop-2-enoxymethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 2-N-[[3-(prop-2-enoxymethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The canonical SMILES for 2-N-[[3-(prop-2-enoxymethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine is C=CCOCc1cccc(C=NNc2nc(N)cs2)c1.
What is the InChIKey of 2-N-[[3-(prop-2-enoxymethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The InChIKey is GYXRFTHHVDEITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-2-6-19-9-12-5-3-4-11(7-12)8-16-18-14-17-13(15)10-20-14/h2-5,7-8,10H,1,6,9,15H2,(H,17,18).
What are the key properties of 2-N-[[3-(prop-2-enoxymethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
2-N-[[3-(prop-2-enoxymethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine has a molecular weight of 288.38 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[3-(prop-2-enoxymethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 168626078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).