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

C27H26ClN3S — CID 34883299

IUPAC6-(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
SMILESC=CCNC(=S)c1c(-c2ccc(Cl)cc2)c2c3n(c(-c4ccc(C)cc4)cn13)CCCC2
InChIInChI=1S/C27H26ClN3S/c1-3-15-29-26(32)25-24(20-11-13-21(28)14-12-20)22-6-4-5-16-30-23(17-31(25)27(22)30)19-9-7-18(2)8-10-19/h3,7-14,17H,1,4-6,15-16H2,2H3,(H,29,32)
InChIKeyILWODFVOJSOAOX-UHFFFAOYSA-N
MW460.05 g/mol
LogP6.82
Rot. Bonds5

About 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

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 (PubChem CID 34883299) has the molecular formula C27H26ClN3S and a molecular weight of 460.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID34883299
Molecular FormulaC27H26ClN3S
Molecular Weight460.05 g/mol
Exact Mass459.15
IUPAC Name6-(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
SMILESC=CCNC(=S)c1c(-c2ccc(Cl)cc2)c2c3n(c(-c4ccc(C)cc4)cn13)CCCC2
InChIInChI=1S/C27H26ClN3S/c1-3-15-29-26(32)25-24(20-11-13-21(28)14-12-20)22-6-4-5-16-30-23(17-31(25)27(22)30)19-9-7-18(2)8-10-19/h3,7-14,17H,1,4-6,15-16H2,2H3,(H,29,32)
InChIKeyILWODFVOJSOAOX-UHFFFAOYSA-N
XLogP6.82
TPSA21.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.05
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCNC(=S)c1c(-c2ccc(Cl)cc2)c2c3n(c(-c4ccc(C)cc4)cn13)CCCC2.
What is the InChIKey of 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?
The InChIKey is ILWODFVOJSOAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3S/c1-3-15-29-26(32)25-24(20-11-13-21(28)14-12-20)22-6-4-5-16-30-23(17-31(25)27(22)30)19-9-7-18(2)8-10-19/h3,7-14,17H,1,4-6,15-16H2,2H3,(H,29,32).
What are the key properties of 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?
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 has a molecular weight of 460.05 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 34883299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).