4-[(Z)-(4-pentoxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione

C14H18N4OS2 — CID 9295347

IUPAC4-[(Z)-(4-pentoxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione
SMILESCCCCCOc1ccc(/C=N\n2c(=S)[nH][nH]c2=S)cc1
InChIInChI=1S/C14H18N4OS2/c1-2-3-4-9-19-12-7-5-11(6-8-12)10-15-18-13(20)16-17-14(18)21/h5-8,10H,2-4,9H2,1H3,(H,16,20)(H,17,21)/b15-10-
InChIKeyWKBCCAQXBIAAEO-GDNBJRDFSA-N
MW322.46 g/mol
LogP4.05
Rot. Bonds7

About 4-[(Z)-(4-pentoxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione

4-[(Z)-(4-pentoxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione (PubChem CID 9295347) has the molecular formula C14H18N4OS2 and a molecular weight of 322.46 g/mol. Its IUPAC name is 4-[(Z)-(4-pentoxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione.

Molecular Properties

Compound Name4-[(Z)-(4-pentoxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione
PubChem CID9295347
Molecular FormulaC14H18N4OS2
Molecular Weight322.46 g/mol
Exact Mass322.09
IUPAC Name4-[(Z)-(4-pentoxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione
SMILESCCCCCOc1ccc(/C=N\n2c(=S)[nH][nH]c2=S)cc1
InChIInChI=1S/C14H18N4OS2/c1-2-3-4-9-19-12-7-5-11(6-8-12)10-15-18-13(20)16-17-14(18)21/h5-8,10H,2-4,9H2,1H3,(H,16,20)(H,17,21)/b15-10-
InChIKeyWKBCCAQXBIAAEO-GDNBJRDFSA-N
XLogP4.05
TPSA58.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-(4-pentoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110338692
4-[(E)-(4-hexoxyphenyl)methylideneamino]-3-propyl-1H-1,2,4-triazole-5-thione
CID 110339642
3-(2-bromophenyl)-4-[(E)-(4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 44722239
(Z)-1-(4-pentoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 112537966
4-[(Z)-(4-butoxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 7454014
6-amino-4-methyl-1-[(Z)-(4-pentoxyphenyl)methylideneamino]pyridin-2-one
CID 9024577
(4-heptoxyphenyl)methylidenehydrazine
CID 168529039
6-amino-1-[(Z)-(4-hexoxyphenyl)methylideneamino]-4-methylpyridin-2-one
CID 9024322
3-butyl-4-[(Z)-[4-(3-phenylpropoxy)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110519846
3-(4-ethoxyphenyl)-4-[(E)-(4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6878582
N-(4-hexoxyphenyl)-1-[4-[(4-hexoxyphenyl)iminomethyl]phenyl]methanimine
CID 101374448
1,4-dipentoxybenzene
CID 18314717

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4-pentoxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione?
The IUPAC name of 4-[(Z)-(4-pentoxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione (CID 9295347) is 4-[(Z)-(4-pentoxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione.
What is the SMILES notation for 4-[(Z)-(4-pentoxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione?
The canonical SMILES for 4-[(Z)-(4-pentoxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione is CCCCCOc1ccc(/C=N\n2c(=S)[nH][nH]c2=S)cc1.
What is the InChIKey of 4-[(Z)-(4-pentoxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione?
The InChIKey is WKBCCAQXBIAAEO-GDNBJRDFSA-N. The full InChI is InChI=1S/C14H18N4OS2/c1-2-3-4-9-19-12-7-5-11(6-8-12)10-15-18-13(20)16-17-14(18)21/h5-8,10H,2-4,9H2,1H3,(H,16,20)(H,17,21)/b15-10-.
What are the key properties of 4-[(Z)-(4-pentoxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione?
4-[(Z)-(4-pentoxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione has a molecular weight of 322.46 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(4-pentoxyphenyl)methylideneamino]-1,2,4-triazolidine-3,5-dithione is sourced from PubChem (CID 9295347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).