N,2,6-tris(4-chlorophenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide

C29H22Cl3N3S — CID 5296483

IUPACN,2,6-tris(4-chlorophenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
SMILESS=C(Nc1ccc(Cl)cc1)c1c(-c2ccc(Cl)cc2)c2c3n(c(-c4ccc(Cl)cc4)cn13)CCCC2
InChIInChI=1S/C29H22Cl3N3S/c30-20-8-4-18(5-9-20)25-17-35-27(28(36)33-23-14-12-22(32)13-15-23)26(19-6-10-21(31)11-7-19)24-3-1-2-16-34(25)29(24)35/h4-15,17H,1-3,16H2,(H,33,36)
InChIKeySKYIECRBCCQOBQ-UHFFFAOYSA-N
MW550.94 g/mol
LogP9.16
Rot. Bonds4

About N,2,6-tris(4-chlorophenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide

N,2,6-tris(4-chlorophenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (PubChem CID 5296483) has the molecular formula C29H22Cl3N3S and a molecular weight of 550.94 g/mol. Its IUPAC name is N,2,6-tris(4-chlorophenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.

Molecular Properties

Compound NameN,2,6-tris(4-chlorophenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
PubChem CID5296483
Molecular FormulaC29H22Cl3N3S
Molecular Weight550.94 g/mol
Exact Mass549.06
IUPAC NameN,2,6-tris(4-chlorophenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
SMILESS=C(Nc1ccc(Cl)cc1)c1c(-c2ccc(Cl)cc2)c2c3n(c(-c4ccc(Cl)cc4)cn13)CCCC2
InChIInChI=1S/C29H22Cl3N3S/c30-20-8-4-18(5-9-20)25-17-35-27(28(36)33-23-14-12-22(32)13-15-23)26(19-6-10-21(31)11-7-19)24-3-1-2-16-34(25)29(24)35/h4-15,17H,1-3,16H2,(H,33,36)
InChIKeySKYIECRBCCQOBQ-UHFFFAOYSA-N
XLogP9.16
TPSA21.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.94
LogP ≤ 59.16
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

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,2,6-tris(4-chlorophenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 3844121
6-(4-chlorophenyl)-2-(4-methylphenyl)-N-prop-2-enyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 34883299
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
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
2-(4-chlorophenyl)-6-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 2337288
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
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
1-[6-(4-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone
CID 2010987
2,6-bis(4-fluorophenyl)-N-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 34638407
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
2-(4-bromophenyl)-N-(2,3-dimethylphenyl)-6-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 45129372

Frequently Asked Questions

What is the IUPAC name of N,2,6-tris(4-chlorophenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
The IUPAC name of N,2,6-tris(4-chlorophenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (CID 5296483) is N,2,6-tris(4-chlorophenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.
What is the SMILES notation for N,2,6-tris(4-chlorophenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
The canonical SMILES for N,2,6-tris(4-chlorophenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is S=C(Nc1ccc(Cl)cc1)c1c(-c2ccc(Cl)cc2)c2c3n(c(-c4ccc(Cl)cc4)cn13)CCCC2.
What is the InChIKey of N,2,6-tris(4-chlorophenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
The InChIKey is SKYIECRBCCQOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl3N3S/c30-20-8-4-18(5-9-20)25-17-35-27(28(36)33-23-14-12-22(32)13-15-23)26(19-6-10-21(31)11-7-19)24-3-1-2-16-34(25)29(24)35/h4-15,17H,1-3,16H2,(H,33,36).
What are the key properties of N,2,6-tris(4-chlorophenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
N,2,6-tris(4-chlorophenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide has a molecular weight of 550.94 g/mol, XLogP of 9.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,6-tris(4-chlorophenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is sourced from PubChem (CID 5296483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).