[(E)-[1-(4-ethylphenyl)tetrazol-5-yl]methylideneamino]thiourea

C11H13N7S — CID 20833596

IUPAC[(E)-[1-(4-ethylphenyl)tetrazol-5-yl]methylideneamino]thiourea
SMILESCCc1ccc(-n2nnnc2/C=N/NC(N)=S)cc1
InChIInChI=1S/C11H13N7S/c1-2-8-3-5-9(6-4-8)18-10(14-16-17-18)7-13-15-11(12)19/h3-7H,2H2,1H3,(H3,12,15,19)/b13-7+
InChIKeyMVAPCJUZIDIOJF-NTUHNPAUSA-N
MW275.34 g/mol
LogP0.39
Rot. Bonds4

About [(E)-[1-(4-ethylphenyl)tetrazol-5-yl]methylideneamino]thiourea

[(E)-[1-(4-ethylphenyl)tetrazol-5-yl]methylideneamino]thiourea (PubChem CID 20833596) has the molecular formula C11H13N7S and a molecular weight of 275.34 g/mol. Its IUPAC name is [(E)-[1-(4-ethylphenyl)tetrazol-5-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[1-(4-ethylphenyl)tetrazol-5-yl]methylideneamino]thiourea
PubChem CID20833596
Molecular FormulaC11H13N7S
Molecular Weight275.34 g/mol
Exact Mass275.10
IUPAC Name[(E)-[1-(4-ethylphenyl)tetrazol-5-yl]methylideneamino]thiourea
SMILESCCc1ccc(-n2nnnc2/C=N/NC(N)=S)cc1
InChIInChI=1S/C11H13N7S/c1-2-8-3-5-9(6-4-8)18-10(14-16-17-18)7-13-15-11(12)19/h3-7H,2H2,1H3,(H3,12,15,19)/b13-7+
InChIKeyMVAPCJUZIDIOJF-NTUHNPAUSA-N
XLogP0.39
TPSA94.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 50.39
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-Methylphenyl)-1h-tetrazol-5-amine
CID 283415
{(1E)-3-[1-(4-ethylphenyl)(1,2,3,4-tetraazol-5-yl)]-1-azaprop-1-enyl}(4-fluoro phenyl)amine
CID 9621330
Tetrazole-5-carboxaldehyde, 1-(4-ethylphenyl)-, thiosemicarbazone
CID 5716510
({(1E)-3-[1-(4-phenylphenyl)(1,2,3,4-tetraazol-5-yl)]-1-azaprop-1-enyl}amino)a minomethane-1-thione
CID 9584705
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-1-phenyltetrazol-5-amine
CID 42588747
5-Methyl-1-(4-methylphenyl)-1,2,3,4-tetraazole
CID 4421503
[2-[1-(4-Fluorophenyl)tetrazol-5-yl]ethylideneamino]thiourea
CID 2825359
({(1E)-3-[1-(4-fluorophenyl)(1,2,3,4-tetraazol-5-yl)]-1-azaprop-1-enyl}amino)a minomethane-1-thione
CID 5716511
[1-(3-fluoro-4-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl]methanamine
CID 52373954
{1-[4-(trifluoromethyl)phenyl]-1H-1,2,3,4-tetrazol-5-yl}methanamine
CID 52373968
4-(3,5-Dimethyl-1,2,4-triazol-1-yl)-3-fluorobenzenecarbothioamide
CID 61345924
[1-(2-Fluoro-4-methylphenyl)tetrazol-5-yl]methanamine
CID 62736460

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-(4-ethylphenyl)tetrazol-5-yl]methylideneamino]thiourea?
The IUPAC name of [(E)-[1-(4-ethylphenyl)tetrazol-5-yl]methylideneamino]thiourea (CID 20833596) is [(E)-[1-(4-ethylphenyl)tetrazol-5-yl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[1-(4-ethylphenyl)tetrazol-5-yl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[1-(4-ethylphenyl)tetrazol-5-yl]methylideneamino]thiourea is CCc1ccc(-n2nnnc2/C=N/NC(N)=S)cc1.
What is the InChIKey of [(E)-[1-(4-ethylphenyl)tetrazol-5-yl]methylideneamino]thiourea?
The InChIKey is MVAPCJUZIDIOJF-NTUHNPAUSA-N. The full InChI is InChI=1S/C11H13N7S/c1-2-8-3-5-9(6-4-8)18-10(14-16-17-18)7-13-15-11(12)19/h3-7H,2H2,1H3,(H3,12,15,19)/b13-7+.
What are the key properties of [(E)-[1-(4-ethylphenyl)tetrazol-5-yl]methylideneamino]thiourea?
[(E)-[1-(4-ethylphenyl)tetrazol-5-yl]methylideneamino]thiourea has a molecular weight of 275.34 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(4-ethylphenyl)tetrazol-5-yl]methylideneamino]thiourea is sourced from PubChem (CID 20833596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).