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

C35H37FN4OS — CID 2360871

IUPACN-(2,5-dimethylphenyl)-6-(4-fluorophenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
SMILESCc1ccc(C)c(NC(=S)c2c(-c3ccc(F)cc3)c3c4n(c(COc5cc(C)ccc5C(C)C)nn24)CCCC3)c1
InChIInChI=1S/C35H37FN4OS/c1-21(2)27-16-10-23(4)19-30(27)41-20-31-38-40-33(34(42)37-29-18-22(3)9-11-24(29)5)32(25-12-14-26(36)15-13-25)28-8-6-7-17-39(31)35(28)40/h9-16,18-19,21H,6-8,17,20H2,1-5H3,(H,37,42)
InChIKeyMFKCWJLGCIMAMC-UHFFFAOYSA-N
MW580.77 g/mol
LogP8.69
Rot. Bonds7

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

N-(2,5-dimethylphenyl)-6-(4-fluorophenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (PubChem CID 2360871) has the molecular formula C35H37FN4OS and a molecular weight of 580.77 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-6-(4-fluorophenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-6-(4-fluorophenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
PubChem CID2360871
Molecular FormulaC35H37FN4OS
Molecular Weight580.77 g/mol
Exact Mass580.27
IUPAC NameN-(2,5-dimethylphenyl)-6-(4-fluorophenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
SMILESCc1ccc(C)c(NC(=S)c2c(-c3ccc(F)cc3)c3c4n(c(COc5cc(C)ccc5C(C)C)nn24)CCCC3)c1
InChIInChI=1S/C35H37FN4OS/c1-21(2)27-16-10-23(4)19-30(27)41-20-31-38-40-33(34(42)37-29-18-22(3)9-11-24(29)5)32(25-12-14-26(36)15-13-25)28-8-6-7-17-39(31)35(28)40/h9-16,18-19,21H,6-8,17,20H2,1-5H3,(H,37,42)
InChIKeyMFKCWJLGCIMAMC-UHFFFAOYSA-N
XLogP8.69
TPSA43.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.77
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-(2,5-dimethylphenyl)-6-(4-fluorophenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
The IUPAC name of N-(2,5-dimethylphenyl)-6-(4-fluorophenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (CID 2360871) is N-(2,5-dimethylphenyl)-6-(4-fluorophenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-6-(4-fluorophenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-6-(4-fluorophenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is Cc1ccc(C)c(NC(=S)c2c(-c3ccc(F)cc3)c3c4n(c(COc5cc(C)ccc5C(C)C)nn24)CCCC3)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-6-(4-fluorophenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
The InChIKey is MFKCWJLGCIMAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN4OS/c1-21(2)27-16-10-23(4)19-30(27)41-20-31-38-40-33(34(42)37-29-18-22(3)9-11-24(29)5)32(25-12-14-26(36)15-13-25)28-8-6-7-17-39(31)35(28)40/h9-16,18-19,21H,6-8,17,20H2,1-5H3,(H,37,42).
What are the key properties of N-(2,5-dimethylphenyl)-6-(4-fluorophenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
N-(2,5-dimethylphenyl)-6-(4-fluorophenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide has a molecular weight of 580.77 g/mol, XLogP of 8.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-6-(4-fluorophenyl)-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is sourced from PubChem (CID 2360871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).