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

C28H22ClFN4S — CID 2380449

IUPAC6-(4-chlorophenyl)-N-(2-fluorophenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
SMILESFc1ccccc1NC(=S)c1c(-c2ccc(Cl)cc2)c2c3n(c(-c4ccccc4)nn13)CCCC2
InChIInChI=1S/C28H22ClFN4S/c29-20-15-13-18(14-16-20)24-21-10-6-7-17-33-26(19-8-2-1-3-9-19)32-34(28(21)33)25(24)27(35)31-23-12-5-4-11-22(23)30/h1-5,8-9,11-16H,6-7,10,17H2,(H,31,35)
InChIKeyCVXHMNUCZCHYQU-UHFFFAOYSA-N
MW501.03 g/mol
LogP7.39
Rot. Bonds4

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

6-(4-chlorophenyl)-N-(2-fluorophenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (PubChem CID 2380449) has the molecular formula C28H22ClFN4S and a molecular weight of 501.03 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-N-(2-fluorophenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-N-(2-fluorophenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
PubChem CID2380449
Molecular FormulaC28H22ClFN4S
Molecular Weight501.03 g/mol
Exact Mass500.12
IUPAC Name6-(4-chlorophenyl)-N-(2-fluorophenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
SMILESFc1ccccc1NC(=S)c1c(-c2ccc(Cl)cc2)c2c3n(c(-c4ccccc4)nn13)CCCC2
InChIInChI=1S/C28H22ClFN4S/c29-20-15-13-18(14-16-20)24-21-10-6-7-17-33-26(19-8-2-1-3-9-19)32-34(28(21)33)25(24)27(35)31-23-12-5-4-11-22(23)30/h1-5,8-9,11-16H,6-7,10,17H2,(H,31,35)
InChIKeyCVXHMNUCZCHYQU-UHFFFAOYSA-N
XLogP7.39
TPSA34.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.03
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(4-chlorophenyl)-N-(4-ethylphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 34637933
N-(3-chloro-2-methylphenyl)-2,6-bis(4-methylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 34883125
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-chlorophenyl)-N-(2,5-dimethoxyphenyl)-6-(4-methylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 4649262
N-[4-(difluoromethylsulfanyl)phenyl]-6-(4-methylphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 2338372
6-(4-chlorophenyl)-N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 3927018
6-(4-chlorophenyl)-N-(2,5-dimethylphenyl)-2-[(4-fluoroanilino)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 16761418
6-(4-chlorophenyl)-2-(3-morpholin-4-ylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 99670724
6-(4-bromophenyl)-2-[(3-chloro-2-methylanilino)methyl]-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 45129289
6-(4-methoxyphenyl)-N,2-diphenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 3758094
6-(4-bromophenyl)-N-(2-methylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 45129389
N,2,6-tris(4-chlorophenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 5296483

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-N-(2-fluorophenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
The IUPAC name of 6-(4-chlorophenyl)-N-(2-fluorophenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (CID 2380449) is 6-(4-chlorophenyl)-N-(2-fluorophenyl)-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 6-(4-chlorophenyl)-N-(2-fluorophenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
The canonical SMILES for 6-(4-chlorophenyl)-N-(2-fluorophenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is Fc1ccccc1NC(=S)c1c(-c2ccc(Cl)cc2)c2c3n(c(-c4ccccc4)nn13)CCCC2.
What is the InChIKey of 6-(4-chlorophenyl)-N-(2-fluorophenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
The InChIKey is CVXHMNUCZCHYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN4S/c29-20-15-13-18(14-16-20)24-21-10-6-7-17-33-26(19-8-2-1-3-9-19)32-34(28(21)33)25(24)27(35)31-23-12-5-4-11-22(23)30/h1-5,8-9,11-16H,6-7,10,17H2,(H,31,35).
What are the key properties of 6-(4-chlorophenyl)-N-(2-fluorophenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
6-(4-chlorophenyl)-N-(2-fluorophenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide has a molecular weight of 501.03 g/mol, XLogP of 7.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-N-(2-fluorophenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is sourced from PubChem (CID 2380449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).