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

C30H28N4O2S — CID 3367398

IUPACN,6-bis(4-methoxyphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
SMILESCOc1ccc(NC(=S)c2c(-c3ccc(OC)cc3)c3c4n(c(-c5ccccc5)nn24)CCCC3)cc1
InChIInChI=1S/C30H28N4O2S/c1-35-23-15-11-20(12-16-23)26-25-10-6-7-19-33-28(21-8-4-3-5-9-21)32-34(30(25)33)27(26)29(37)31-22-13-17-24(36-2)18-14-22/h3-5,8-9,11-18H,6-7,10,19H2,1-2H3,(H,31,37)
InChIKeyOWYGYDOITPNGCK-UHFFFAOYSA-N
MW508.65 g/mol
LogP6.61
Rot. Bonds6

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

N,6-bis(4-methoxyphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (PubChem CID 3367398) has the molecular formula C30H28N4O2S and a molecular weight of 508.65 g/mol. Its IUPAC name is N,6-bis(4-methoxyphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.

Molecular Properties

Compound NameN,6-bis(4-methoxyphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
PubChem CID3367398
Molecular FormulaC30H28N4O2S
Molecular Weight508.65 g/mol
Exact Mass508.19
IUPAC NameN,6-bis(4-methoxyphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
SMILESCOc1ccc(NC(=S)c2c(-c3ccc(OC)cc3)c3c4n(c(-c5ccccc5)nn24)CCCC3)cc1
InChIInChI=1S/C30H28N4O2S/c1-35-23-15-11-20(12-16-23)26-25-10-6-7-19-33-28(21-8-4-3-5-9-21)32-34(30(25)33)27(26)29(37)31-22-13-17-24(36-2)18-14-22/h3-5,8-9,11-18H,6-7,10,19H2,1-2H3,(H,31,37)
InChIKeyOWYGYDOITPNGCK-UHFFFAOYSA-N
XLogP6.61
TPSA52.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.65
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N,6-bis(4-methoxyphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,6-bis(4-methoxyphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
The IUPAC name of N,6-bis(4-methoxyphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (CID 3367398) is N,6-bis(4-methoxyphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.
What is the SMILES notation for N,6-bis(4-methoxyphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
The canonical SMILES for N,6-bis(4-methoxyphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is COc1ccc(NC(=S)c2c(-c3ccc(OC)cc3)c3c4n(c(-c5ccccc5)nn24)CCCC3)cc1.
What is the InChIKey of N,6-bis(4-methoxyphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
The InChIKey is OWYGYDOITPNGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O2S/c1-35-23-15-11-20(12-16-23)26-25-10-6-7-19-33-28(21-8-4-3-5-9-21)32-34(30(25)33)27(26)29(37)31-22-13-17-24(36-2)18-14-22/h3-5,8-9,11-18H,6-7,10,19H2,1-2H3,(H,31,37).
What are the key properties of N,6-bis(4-methoxyphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
N,6-bis(4-methoxyphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide has a molecular weight of 508.65 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,6-bis(4-methoxyphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is sourced from PubChem (CID 3367398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).