1-[(E)-[7-(isocyanomethoxy)-3-(3-methylimidazol-4-yl)-6-(trifluoromethyl)naphthalen-1-yl]methylideneamino]-1-methylthiourea

C20H17F3N6OS — CID 20752998

IUPAC1-[(E)-[7-(isocyanomethoxy)-3-(3-methylimidazol-4-yl)-6-(trifluoromethyl)naphthalen-1-yl]methylideneamino]-1-methylthiourea
SMILES[C-]#[N+]COc1cc2c(/C=N/N(C)C(N)=S)cc(-c3cncn3C)cc2cc1C(F)(F)F
InChIInChI=1S/C20H17F3N6OS/c1-25-11-30-18-7-15-12(6-16(18)20(21,22)23)4-13(17-9-26-10-28(17)2)5-14(15)8-27-29(3)19(24)31/h4-10H,11H2,2-3H3,(H2,24,31)/b27-8+
InChIKeyFHPCDDHKICRCPH-FLUNURKVSA-N
MW446.46 g/mol
LogP4.02
Rot. Bonds5

About 1-[(E)-[7-(isocyanomethoxy)-3-(3-methylimidazol-4-yl)-6-(trifluoromethyl)naphthalen-1-yl]methylideneamino]-1-methylthiourea

1-[(E)-[7-(isocyanomethoxy)-3-(3-methylimidazol-4-yl)-6-(trifluoromethyl)naphthalen-1-yl]methylideneamino]-1-methylthiourea (PubChem CID 20752998) has the molecular formula C20H17F3N6OS and a molecular weight of 446.46 g/mol. Its IUPAC name is 1-[(E)-[7-(isocyanomethoxy)-3-(3-methylimidazol-4-yl)-6-(trifluoromethyl)naphthalen-1-yl]methylideneamino]-1-methylthiourea.

Molecular Properties

Compound Name1-[(E)-[7-(isocyanomethoxy)-3-(3-methylimidazol-4-yl)-6-(trifluoromethyl)naphthalen-1-yl]methylideneamino]-1-methylthiourea
PubChem CID20752998
Molecular FormulaC20H17F3N6OS
Molecular Weight446.46 g/mol
Exact Mass446.11
IUPAC Name1-[(E)-[7-(isocyanomethoxy)-3-(3-methylimidazol-4-yl)-6-(trifluoromethyl)naphthalen-1-yl]methylideneamino]-1-methylthiourea
SMILES[C-]#[N+]COc1cc2c(/C=N/N(C)C(N)=S)cc(-c3cncn3C)cc2cc1C(F)(F)F
InChIInChI=1S/C20H17F3N6OS/c1-25-11-30-18-7-15-12(6-16(18)20(21,22)23)4-13(17-9-26-10-28(17)2)5-14(15)8-27-29(3)19(24)31/h4-10H,11H2,2-3H3,(H2,24,31)/b27-8+
InChIKeyFHPCDDHKICRCPH-FLUNURKVSA-N
XLogP4.02
TPSA73.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[7-(isocyanomethoxy)-3-(3-methylimidazol-4-yl)-6-(trifluoromethyl)naphthalen-1-yl]methylideneamino]-1-methylthiourea?
The IUPAC name of 1-[(E)-[7-(isocyanomethoxy)-3-(3-methylimidazol-4-yl)-6-(trifluoromethyl)naphthalen-1-yl]methylideneamino]-1-methylthiourea (CID 20752998) is 1-[(E)-[7-(isocyanomethoxy)-3-(3-methylimidazol-4-yl)-6-(trifluoromethyl)naphthalen-1-yl]methylideneamino]-1-methylthiourea.
What is the SMILES notation for 1-[(E)-[7-(isocyanomethoxy)-3-(3-methylimidazol-4-yl)-6-(trifluoromethyl)naphthalen-1-yl]methylideneamino]-1-methylthiourea?
The canonical SMILES for 1-[(E)-[7-(isocyanomethoxy)-3-(3-methylimidazol-4-yl)-6-(trifluoromethyl)naphthalen-1-yl]methylideneamino]-1-methylthiourea is [C-]#[N+]COc1cc2c(/C=N/N(C)C(N)=S)cc(-c3cncn3C)cc2cc1C(F)(F)F.
What is the InChIKey of 1-[(E)-[7-(isocyanomethoxy)-3-(3-methylimidazol-4-yl)-6-(trifluoromethyl)naphthalen-1-yl]methylideneamino]-1-methylthiourea?
The InChIKey is FHPCDDHKICRCPH-FLUNURKVSA-N. The full InChI is InChI=1S/C20H17F3N6OS/c1-25-11-30-18-7-15-12(6-16(18)20(21,22)23)4-13(17-9-26-10-28(17)2)5-14(15)8-27-29(3)19(24)31/h4-10H,11H2,2-3H3,(H2,24,31)/b27-8+.
What are the key properties of 1-[(E)-[7-(isocyanomethoxy)-3-(3-methylimidazol-4-yl)-6-(trifluoromethyl)naphthalen-1-yl]methylideneamino]-1-methylthiourea?
1-[(E)-[7-(isocyanomethoxy)-3-(3-methylimidazol-4-yl)-6-(trifluoromethyl)naphthalen-1-yl]methylideneamino]-1-methylthiourea has a molecular weight of 446.46 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[7-(isocyanomethoxy)-3-(3-methylimidazol-4-yl)-6-(trifluoromethyl)naphthalen-1-yl]methylideneamino]-1-methylthiourea is sourced from PubChem (CID 20752998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).