6-(3,4-dichlorophenyl)-2-(4-methylphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide

C30H25Cl2N3S — CID 5301989

IUPAC6-(3,4-dichlorophenyl)-2-(4-methylphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
SMILESCc1ccc(-c2cn3c(C(=S)Nc4ccccc4)c(-c4ccc(Cl)c(Cl)c4)c4c3n2CCCC4)cc1
InChIInChI=1S/C30H25Cl2N3S/c1-19-10-12-20(13-11-19)26-18-35-28(29(36)33-22-7-3-2-4-8-22)27(21-14-15-24(31)25(32)17-21)23-9-5-6-16-34(26)30(23)35/h2-4,7-8,10-15,17-18H,5-6,9,16H2,1H3,(H,33,36)
InChIKeyNXFHMSJRONLSOS-UHFFFAOYSA-N
MW530.52 g/mol
LogP8.81
Rot. Bonds4

About 6-(3,4-dichlorophenyl)-2-(4-methylphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide

6-(3,4-dichlorophenyl)-2-(4-methylphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (PubChem CID 5301989) has the molecular formula C30H25Cl2N3S and a molecular weight of 530.52 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-2-(4-methylphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)-2-(4-methylphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
PubChem CID5301989
Molecular FormulaC30H25Cl2N3S
Molecular Weight530.52 g/mol
Exact Mass529.11
IUPAC Name6-(3,4-dichlorophenyl)-2-(4-methylphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
SMILESCc1ccc(-c2cn3c(C(=S)Nc4ccccc4)c(-c4ccc(Cl)c(Cl)c4)c4c3n2CCCC4)cc1
InChIInChI=1S/C30H25Cl2N3S/c1-19-10-12-20(13-11-19)26-18-35-28(29(36)33-22-7-3-2-4-8-22)27(21-14-15-24(31)25(32)17-21)23-9-5-6-16-34(26)30(23)35/h2-4,7-8,10-15,17-18H,5-6,9,16H2,1H3,(H,33,36)
InChIKeyNXFHMSJRONLSOS-UHFFFAOYSA-N
XLogP8.81
TPSA21.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.52
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 2005090
N-(3,4-dichlorophenyl)-6-(4-methylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 5027936
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-(3,4-dichlorophenyl)-6-(3,4-dimethylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 45132306
1-[2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone
CID 2010607
N-(4-chlorophenyl)-2-(4-methylphenyl)-6-(4-nitrophenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 2447647
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-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-N-(3-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 45132332
6-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-2-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 3718504
N-(4-chlorophenyl)-2-(4-methylphenyl)-6-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 3956711
1-[2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]propan-1-one
CID 2004225
2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-N-propyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 3887884

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)-2-(4-methylphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
The IUPAC name of 6-(3,4-dichlorophenyl)-2-(4-methylphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (CID 5301989) is 6-(3,4-dichlorophenyl)-2-(4-methylphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.
What is the SMILES notation for 6-(3,4-dichlorophenyl)-2-(4-methylphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
The canonical SMILES for 6-(3,4-dichlorophenyl)-2-(4-methylphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is Cc1ccc(-c2cn3c(C(=S)Nc4ccccc4)c(-c4ccc(Cl)c(Cl)c4)c4c3n2CCCC4)cc1.
What is the InChIKey of 6-(3,4-dichlorophenyl)-2-(4-methylphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
The InChIKey is NXFHMSJRONLSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2N3S/c1-19-10-12-20(13-11-19)26-18-35-28(29(36)33-22-7-3-2-4-8-22)27(21-14-15-24(31)25(32)17-21)23-9-5-6-16-34(26)30(23)35/h2-4,7-8,10-15,17-18H,5-6,9,16H2,1H3,(H,33,36).
What are the key properties of 6-(3,4-dichlorophenyl)-2-(4-methylphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
6-(3,4-dichlorophenyl)-2-(4-methylphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide has a molecular weight of 530.52 g/mol, XLogP of 8.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)-2-(4-methylphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is sourced from PubChem (CID 5301989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).