N-[(E)-(4-fluorophenyl)methylideneamino]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

C17H16FN5S — CID 171905503

IUPACN-[(E)-(4-fluorophenyl)methylideneamino]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCN1CCc2c(sc3ncnc(N/N=C/c4ccc(F)cc4)c23)C1
InChIInChI=1S/C17H16FN5S/c1-23-7-6-13-14(9-23)24-17-15(13)16(19-10-20-17)22-21-8-11-2-4-12(18)5-3-11/h2-5,8,10H,6-7,9H2,1H3,(H,19,20,22)/b21-8+
InChIKeyMSDZYAHLLXGLPK-ODCIPOBUSA-N
MW341.42 g/mol
LogP3.26
Rot. Bonds3

About N-[(E)-(4-fluorophenyl)methylideneamino]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

N-[(E)-(4-fluorophenyl)methylideneamino]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (PubChem CID 171905503) has the molecular formula C17H16FN5S and a molecular weight of 341.42 g/mol. Its IUPAC name is N-[(E)-(4-fluorophenyl)methylideneamino]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

Compound NameN-[(E)-(4-fluorophenyl)methylideneamino]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
PubChem CID171905503
Molecular FormulaC17H16FN5S
Molecular Weight341.42 g/mol
Exact Mass341.11
IUPAC NameN-[(E)-(4-fluorophenyl)methylideneamino]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCN1CCc2c(sc3ncnc(N/N=C/c4ccc(F)cc4)c23)C1
InChIInChI=1S/C17H16FN5S/c1-23-7-6-13-14(9-23)24-17-15(13)16(19-10-20-17)22-21-8-11-2-4-12(18)5-3-11/h2-5,8,10H,6-7,9H2,1H3,(H,19,20,22)/b21-8+
InChIKeyMSDZYAHLLXGLPK-ODCIPOBUSA-N
XLogP3.26
TPSA53.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 53.26
H-Bond Donors ≤ 51
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'}

Analyze N-[(E)-(4-fluorophenyl)methylideneamino]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine with MolForge

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Related Compounds

4-[(E)-[(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)hydrazinylidene]methyl]benzene-1,2-diol
CID 172654620
N-[(4-fluorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3148106
(6R)-N-[(4-fluorophenyl)methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 7317942
N-(4-chloro-2-fluorophenyl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 155553572
methyl 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzoate
CID 3856017
2-methoxy-4-[(Z)-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylhydrazinylidene)methyl]phenol
CID 135938380
2-[4-[(Z)-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylhydrazinylidene)methyl]phenoxy]acetate
CID 9409283
N-[(Z)-(2-methylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 58379466
N-(thiophen-2-ylmethylideneamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2815110
2-ethoxy-4-[(8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2,4,6-tetraen-3-ylhydrazinylidene)methyl]phenol
CID 171145105
(6S)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 41079795
N-[(E)-(4-ethoxyphenyl)methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 6269431

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-fluorophenyl)methylideneamino]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The IUPAC name of N-[(E)-(4-fluorophenyl)methylideneamino]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (CID 171905503) is N-[(E)-(4-fluorophenyl)methylideneamino]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.
What is the SMILES notation for N-[(E)-(4-fluorophenyl)methylideneamino]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The canonical SMILES for N-[(E)-(4-fluorophenyl)methylideneamino]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is CN1CCc2c(sc3ncnc(N/N=C/c4ccc(F)cc4)c23)C1.
What is the InChIKey of N-[(E)-(4-fluorophenyl)methylideneamino]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is MSDZYAHLLXGLPK-ODCIPOBUSA-N. The full InChI is InChI=1S/C17H16FN5S/c1-23-7-6-13-14(9-23)24-17-15(13)16(19-10-20-17)22-21-8-11-2-4-12(18)5-3-11/h2-5,8,10H,6-7,9H2,1H3,(H,19,20,22)/b21-8+.
What are the key properties of N-[(E)-(4-fluorophenyl)methylideneamino]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
N-[(E)-(4-fluorophenyl)methylideneamino]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 341.42 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-fluorophenyl)methylideneamino]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 171905503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).