2-[(4-methoxyphenoxy)methyl]-N-methyl-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide

C25H26N4O2S — CID 18573811

IUPAC2-[(4-methoxyphenoxy)methyl]-N-methyl-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
SMILESCNC(=S)c1c(-c2ccccc2)c2c3n(c(COc4ccc(OC)cc4)nn13)CCCC2
InChIInChI=1S/C25H26N4O2S/c1-26-24(32)23-22(17-8-4-3-5-9-17)20-10-6-7-15-28-21(27-29(23)25(20)28)16-31-19-13-11-18(30-2)12-14-19/h3-5,8-9,11-14H,6-7,10,15-16H2,1-2H3,(H,26,32)
InChIKeyFHMNOAUDKUIEEZ-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.62
Rot. Bonds6

About 2-[(4-methoxyphenoxy)methyl]-N-methyl-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide

2-[(4-methoxyphenoxy)methyl]-N-methyl-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (PubChem CID 18573811) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 2-[(4-methoxyphenoxy)methyl]-N-methyl-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.

Molecular Properties

Compound Name2-[(4-methoxyphenoxy)methyl]-N-methyl-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
PubChem CID18573811
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name2-[(4-methoxyphenoxy)methyl]-N-methyl-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
SMILESCNC(=S)c1c(-c2ccccc2)c2c3n(c(COc4ccc(OC)cc4)nn13)CCCC2
InChIInChI=1S/C25H26N4O2S/c1-26-24(32)23-22(17-8-4-3-5-9-17)20-10-6-7-15-28-21(27-29(23)25(20)28)16-31-19-13-11-18(30-2)12-14-19/h3-5,8-9,11-14H,6-7,10,15-16H2,1-2H3,(H,26,32)
InChIKeyFHMNOAUDKUIEEZ-UHFFFAOYSA-N
XLogP4.62
TPSA52.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenoxy)methyl]-N-methyl-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
The IUPAC name of 2-[(4-methoxyphenoxy)methyl]-N-methyl-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (CID 18573811) is 2-[(4-methoxyphenoxy)methyl]-N-methyl-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.
What is the SMILES notation for 2-[(4-methoxyphenoxy)methyl]-N-methyl-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
The canonical SMILES for 2-[(4-methoxyphenoxy)methyl]-N-methyl-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is CNC(=S)c1c(-c2ccccc2)c2c3n(c(COc4ccc(OC)cc4)nn13)CCCC2.
What is the InChIKey of 2-[(4-methoxyphenoxy)methyl]-N-methyl-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
The InChIKey is FHMNOAUDKUIEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-26-24(32)23-22(17-8-4-3-5-9-17)20-10-6-7-15-28-21(27-29(23)25(20)28)16-31-19-13-11-18(30-2)12-14-19/h3-5,8-9,11-14H,6-7,10,15-16H2,1-2H3,(H,26,32).
What are the key properties of 2-[(4-methoxyphenoxy)methyl]-N-methyl-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
2-[(4-methoxyphenoxy)methyl]-N-methyl-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide has a molecular weight of 446.58 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenoxy)methyl]-N-methyl-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is sourced from PubChem (CID 18573811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).