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

C30H27ClN4S — CID 34637933

IUPAC6-(4-chlorophenyl)-N-(4-ethylphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
SMILESCCc1ccc(NC(=S)c2c(-c3ccc(Cl)cc3)c3c4n(c(-c5ccccc5)nn24)CCCC3)cc1
InChIInChI=1S/C30H27ClN4S/c1-2-20-11-17-24(18-12-20)32-29(36)27-26(21-13-15-23(31)16-14-21)25-10-6-7-19-34-28(33-35(27)30(25)34)22-8-4-3-5-9-22/h3-5,8-9,11-18H,2,6-7,10,19H2,1H3,(H,32,36)
InChIKeyJNQFEEJGEMZAFJ-UHFFFAOYSA-N
MW511.09 g/mol
LogP7.81
Rot. Bonds5

About 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

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 (PubChem CID 34637933) has the molecular formula C30H27ClN4S and a molecular weight of 511.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(4-chlorophenyl)-N-(4-ethylphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
PubChem CID34637933
Molecular FormulaC30H27ClN4S
Molecular Weight511.09 g/mol
Exact Mass510.16
IUPAC Name6-(4-chlorophenyl)-N-(4-ethylphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
SMILESCCc1ccc(NC(=S)c2c(-c3ccc(Cl)cc3)c3c4n(c(-c5ccccc5)nn24)CCCC3)cc1
InChIInChI=1S/C30H27ClN4S/c1-2-20-11-17-24(18-12-20)32-29(36)27-26(21-13-15-23(31)16-14-21)25-10-6-7-19-34-28(33-35(27)30(25)34)22-8-4-3-5-9-22/h3-5,8-9,11-18H,2,6-7,10,19H2,1H3,(H,32,36)
InChIKeyJNQFEEJGEMZAFJ-UHFFFAOYSA-N
XLogP7.81
TPSA34.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.09
LogP ≤ 57.81
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

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
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-fluorophenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 2380449
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
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
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
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
N,2,6-tris(4-chlorophenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 5296483
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
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-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc(NC(=S)c2c(-c3ccc(Cl)cc3)c3c4n(c(-c5ccccc5)nn24)CCCC3)cc1.
What is the InChIKey of 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?
The InChIKey is JNQFEEJGEMZAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN4S/c1-2-20-11-17-24(18-12-20)32-29(36)27-26(21-13-15-23(31)16-14-21)25-10-6-7-19-34-28(33-35(27)30(25)34)22-8-4-3-5-9-22/h3-5,8-9,11-18H,2,6-7,10,19H2,1H3,(H,32,36).
What are the key properties of 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?
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 has a molecular weight of 511.09 g/mol, XLogP of 7.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 34637933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).