6-(4-bromothiophen-2-yl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide

C22H20BrN3S — CID 10181612

IUPAC6-(4-bromothiophen-2-yl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CCC1C(c1cc(Br)cs1)N2
InChIInChI=1S/C22H20BrN3S/c23-14-10-19(27-11-14)21-16-7-5-12-3-1-2-4-15(12)20(16)17-9-13(22(24)25)6-8-18(17)26-21/h1-4,6,8-11,16,20-21,26H,5,7H2,(H3,24,25)
InChIKeyHYEZXDLKZYUMPI-UHFFFAOYSA-N
MW438.39 g/mol
LogP5.66
Rot. Bonds2

About 6-(4-bromothiophen-2-yl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide

6-(4-bromothiophen-2-yl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide (PubChem CID 10181612) has the molecular formula C22H20BrN3S and a molecular weight of 438.39 g/mol. Its IUPAC name is 6-(4-bromothiophen-2-yl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide.

Molecular Properties

Compound Name6-(4-bromothiophen-2-yl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
PubChem CID10181612
Molecular FormulaC22H20BrN3S
Molecular Weight438.39 g/mol
Exact Mass437.06
IUPAC Name6-(4-bromothiophen-2-yl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CCC1C(c1cc(Br)cs1)N2
InChIInChI=1S/C22H20BrN3S/c23-14-10-19(27-11-14)21-16-7-5-12-3-1-2-4-15(12)20(16)17-9-13(22(24)25)6-8-18(17)26-21/h1-4,6,8-11,16,20-21,26H,5,7H2,(H3,24,25)
InChIKeyHYEZXDLKZYUMPI-UHFFFAOYSA-N
XLogP5.66
TPSA61.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.39
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromothiophen-2-yl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
The IUPAC name of 6-(4-bromothiophen-2-yl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide (CID 10181612) is 6-(4-bromothiophen-2-yl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide.
What is the SMILES notation for 6-(4-bromothiophen-2-yl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
The canonical SMILES for 6-(4-bromothiophen-2-yl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide is [H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CCC1C(c1cc(Br)cs1)N2.
What is the InChIKey of 6-(4-bromothiophen-2-yl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
The InChIKey is HYEZXDLKZYUMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3S/c23-14-10-19(27-11-14)21-16-7-5-12-3-1-2-4-15(12)20(16)17-9-13(22(24)25)6-8-18(17)26-21/h1-4,6,8-11,16,20-21,26H,5,7H2,(H3,24,25).
What are the key properties of 6-(4-bromothiophen-2-yl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
6-(4-bromothiophen-2-yl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide has a molecular weight of 438.39 g/mol, XLogP of 5.66, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromothiophen-2-yl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide is sourced from PubChem (CID 10181612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).