6-(4-methylphenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-(2-propan-2-ylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide

C37H42N4OS — CID 2409076

IUPAC6-(4-methylphenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-(2-propan-2-ylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
SMILESCc1ccc(-c2c3c4n(c(COc5cc(C)ccc5C(C)C)nn4c2C(=S)Nc2ccccc2C(C)C)CCCC3)cc1
InChIInChI=1S/C37H42N4OS/c1-23(2)28-11-7-8-13-31(28)38-36(43)35-34(27-17-14-25(5)15-18-27)30-12-9-10-20-40-33(39-41(35)37(30)40)22-42-32-21-26(6)16-19-29(32)24(3)4/h7-8,11,13-19,21,23-24H,9-10,12,20,22H2,1-6H3,(H,38,43)
InChIKeyPVEANWSHZXOGQW-UHFFFAOYSA-N
MW590.84 g/mol
LogP9.37
Rot. Bonds8

About 6-(4-methylphenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-(2-propan-2-ylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide

6-(4-methylphenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-(2-propan-2-ylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (PubChem CID 2409076) has the molecular formula C37H42N4OS and a molecular weight of 590.84 g/mol. Its IUPAC name is 6-(4-methylphenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-(2-propan-2-ylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.

Molecular Properties

Compound Name6-(4-methylphenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-(2-propan-2-ylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
PubChem CID2409076
Molecular FormulaC37H42N4OS
Molecular Weight590.84 g/mol
Exact Mass590.31
IUPAC Name6-(4-methylphenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-(2-propan-2-ylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
SMILESCc1ccc(-c2c3c4n(c(COc5cc(C)ccc5C(C)C)nn4c2C(=S)Nc2ccccc2C(C)C)CCCC3)cc1
InChIInChI=1S/C37H42N4OS/c1-23(2)28-11-7-8-13-31(28)38-36(43)35-34(27-17-14-25(5)15-18-27)30-12-9-10-20-40-33(39-41(35)37(30)40)22-42-32-21-26(6)16-19-29(32)24(3)4/h7-8,11,13-19,21,23-24H,9-10,12,20,22H2,1-6H3,(H,38,43)
InChIKeyPVEANWSHZXOGQW-UHFFFAOYSA-N
XLogP9.37
TPSA43.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.84
LogP ≤ 59.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(4-methylphenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-(2-propan-2-ylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide with MolForge

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Related Compounds

[6-(4-chlorophenyl)-2-[(2-fluorophenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]-(2,5-dimethylphenyl)methanone
CID 2353170
N-[(2S)-2-ethylhexyl]-2-(phenoxymethyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 2345392
N-(3,4-dichlorophenyl)-6-(4-methylphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 3619452
2-[[4-ethyl-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 126179763
6-(4-chlorophenyl)-N-cyclohexyl-2-[(4-methylanilino)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 2375876
N-cyclohexyl-2-[(4-fluoroanilino)methyl]-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 2330328
N-benzyl-2-[(4-chloroanilino)methyl]-6-(3,4-dichlorophenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 45129540
2-[[5-[(2,4-dimethylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 5032011
2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 126353426
3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepine 7,7-dioxide
CID 136557079
2-[(4-bromoanilino)methyl]-6-(4-bromophenyl)-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 23994680
[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]phenyl]methanol
CID 115969368

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-(2-propan-2-ylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
The IUPAC name of 6-(4-methylphenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-(2-propan-2-ylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (CID 2409076) is 6-(4-methylphenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-(2-propan-2-ylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.
What is the SMILES notation for 6-(4-methylphenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-(2-propan-2-ylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
The canonical SMILES for 6-(4-methylphenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-(2-propan-2-ylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is Cc1ccc(-c2c3c4n(c(COc5cc(C)ccc5C(C)C)nn4c2C(=S)Nc2ccccc2C(C)C)CCCC3)cc1.
What is the InChIKey of 6-(4-methylphenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-(2-propan-2-ylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
The InChIKey is PVEANWSHZXOGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4OS/c1-23(2)28-11-7-8-13-31(28)38-36(43)35-34(27-17-14-25(5)15-18-27)30-12-9-10-20-40-33(39-41(35)37(30)40)22-42-32-21-26(6)16-19-29(32)24(3)4/h7-8,11,13-19,21,23-24H,9-10,12,20,22H2,1-6H3,(H,38,43).
What are the key properties of 6-(4-methylphenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-(2-propan-2-ylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
6-(4-methylphenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-(2-propan-2-ylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide has a molecular weight of 590.84 g/mol, XLogP of 9.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-(2-propan-2-ylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is sourced from PubChem (CID 2409076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).