N-[6-(4-bromophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]benzenecarbothioamide

C29H24BrN3S — CID 2326862

IUPACN-[6-(4-bromophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]benzenecarbothioamide
SMILESS=C(Nc1c(-c2ccc(Br)cc2)c2c3n(c(-c4ccccc4)cn13)CCCC2)c1ccccc1
InChIInChI=1S/C29H24BrN3S/c30-23-16-14-21(15-17-23)26-24-13-7-8-18-32-25(20-9-3-1-4-10-20)19-33(29(24)32)27(26)31-28(34)22-11-5-2-6-12-22/h1-6,9-12,14-17,19H,7-8,13,18H2,(H,31,34)
InChIKeyZQMWILMOUUKIEM-UHFFFAOYSA-N
MW526.50 g/mol
LogP7.96
Rot. Bonds4

About N-[6-(4-bromophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]benzenecarbothioamide

N-[6-(4-bromophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]benzenecarbothioamide (PubChem CID 2326862) has the molecular formula C29H24BrN3S and a molecular weight of 526.50 g/mol. Its IUPAC name is N-[6-(4-bromophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]benzenecarbothioamide.

Molecular Properties

Compound NameN-[6-(4-bromophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]benzenecarbothioamide
PubChem CID2326862
Molecular FormulaC29H24BrN3S
Molecular Weight526.50 g/mol
Exact Mass525.09
IUPAC NameN-[6-(4-bromophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]benzenecarbothioamide
SMILESS=C(Nc1c(-c2ccc(Br)cc2)c2c3n(c(-c4ccccc4)cn13)CCCC2)c1ccccc1
InChIInChI=1S/C29H24BrN3S/c30-23-16-14-21(15-17-23)26-24-13-7-8-18-32-25(20-9-3-1-4-10-20)19-33(29(24)32)27(26)31-28(34)22-11-5-2-6-12-22/h1-6,9-12,14-17,19H,7-8,13,18H2,(H,31,34)
InChIKeyZQMWILMOUUKIEM-UHFFFAOYSA-N
XLogP7.96
TPSA21.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.50
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-bromophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]benzenecarbothioamide?
The IUPAC name of N-[6-(4-bromophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]benzenecarbothioamide (CID 2326862) is N-[6-(4-bromophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]benzenecarbothioamide.
What is the SMILES notation for N-[6-(4-bromophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]benzenecarbothioamide?
The canonical SMILES for N-[6-(4-bromophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]benzenecarbothioamide is S=C(Nc1c(-c2ccc(Br)cc2)c2c3n(c(-c4ccccc4)cn13)CCCC2)c1ccccc1.
What is the InChIKey of N-[6-(4-bromophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]benzenecarbothioamide?
The InChIKey is ZQMWILMOUUKIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrN3S/c30-23-16-14-21(15-17-23)26-24-13-7-8-18-32-25(20-9-3-1-4-10-20)19-33(29(24)32)27(26)31-28(34)22-11-5-2-6-12-22/h1-6,9-12,14-17,19H,7-8,13,18H2,(H,31,34).
What are the key properties of N-[6-(4-bromophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]benzenecarbothioamide?
N-[6-(4-bromophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]benzenecarbothioamide has a molecular weight of 526.50 g/mol, XLogP of 7.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-bromophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]benzenecarbothioamide is sourced from PubChem (CID 2326862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).