1-(3,4-dimethoxyphenyl)-3-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]thiourea

C18H19N7O2S — CID 9216221

IUPAC1-(3,4-dimethoxyphenyl)-3-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]thiourea
SMILESCOc1ccc(NC(=S)N/N=C(/C)c2cccc(-n3cnnn3)c2)cc1OC
InChIInChI=1S/C18H19N7O2S/c1-12(13-5-4-6-15(9-13)25-11-19-23-24-25)21-22-18(28)20-14-7-8-16(26-2)17(10-14)27-3/h4-11H,1-3H3,(H2,20,22,28)/b21-12-
InChIKeyTWYJXHMYSYFNQJ-MTJSOVHGSA-N
MW397.46 g/mol
LogP2.39
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-3-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]thiourea

1-(3,4-dimethoxyphenyl)-3-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]thiourea (PubChem CID 9216221) has the molecular formula C18H19N7O2S and a molecular weight of 397.46 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]thiourea
PubChem CID9216221
Molecular FormulaC18H19N7O2S
Molecular Weight397.46 g/mol
Exact Mass397.13
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]thiourea
SMILESCOc1ccc(NC(=S)N/N=C(/C)c2cccc(-n3cnnn3)c2)cc1OC
InChIInChI=1S/C18H19N7O2S/c1-12(13-5-4-6-15(9-13)25-11-19-23-24-25)21-22-18(28)20-14-7-8-16(26-2)17(10-14)27-3/h4-11H,1-3H3,(H2,20,22,28)/b21-12-
InChIKeyTWYJXHMYSYFNQJ-MTJSOVHGSA-N
XLogP2.39
TPSA98.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(3,4-dimethoxyphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea
CID 6035476
1-(3,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)ethylideneamino]thiourea
CID 3327700
1-(3,4-dimethoxyphenyl)-3-[(Z)-1-(2-methoxyphenyl)ethylideneamino]thiourea
CID 9216367
1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]thiourea
CID 9409797
4-hydroxy-N-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide
CID 9072699
1-(3,4-dimethoxyphenyl)-3-[(Z)-1-phenylpropylideneamino]thiourea
CID 9216358
N-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]pyridine-3-carboxamide
CID 6285513
N-[(E)-1-(3-acetamidophenyl)ethylideneamino]-4-(tetrazol-1-yl)benzamide
CID 42998171
2-bromo-N-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]benzamide
CID 9016446
N-(4,5-dimethoxy-2-methylphenyl)-3-(tetrazol-1-yl)benzamide
CID 26209349
N-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]pyridin-2-amine
CID 9121680
4-ethoxy-3-methoxy-N-[3-(tetrazol-1-yl)phenyl]benzamide
CID 31504000

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]thiourea (CID 9216221) is 1-(3,4-dimethoxyphenyl)-3-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]thiourea is COc1ccc(NC(=S)N/N=C(/C)c2cccc(-n3cnnn3)c2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]thiourea?
The InChIKey is TWYJXHMYSYFNQJ-MTJSOVHGSA-N. The full InChI is InChI=1S/C18H19N7O2S/c1-12(13-5-4-6-15(9-13)25-11-19-23-24-25)21-22-18(28)20-14-7-8-16(26-2)17(10-14)27-3/h4-11H,1-3H3,(H2,20,22,28)/b21-12-.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]thiourea?
1-(3,4-dimethoxyphenyl)-3-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]thiourea has a molecular weight of 397.46 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[(Z)-1-[3-(tetrazol-1-yl)phenyl]ethylideneamino]thiourea is sourced from PubChem (CID 9216221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).