(1R,4R,4aS)-4-[5-[(4-bromophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile

C28H25BrN4S — CID 11860919

IUPAC(1R,4R,4aS)-4-[5-[(4-bromophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
SMILES[H]/N=C1\[C@H](C#N)C2=CCCC[C@H]2[C@H](c2cc(CSc3ccc(Br)cc3)c(C)cc2C)C1(C#N)C#N
InChIInChI=1S/C28H25BrN4S/c1-17-11-18(2)24(12-19(17)14-34-21-9-7-20(29)8-10-21)26-23-6-4-3-5-22(23)25(13-30)27(33)28(26,15-31)16-32/h5,7-12,23,25-26,33H,3-4,6,14H2,1-2H3/b33-27+/t23-,25-,26-/m1/s1
InChIKeyAZVJUVVNKQHMHF-SQTUWLHSSA-N
MW529.51 g/mol
LogP7.38
Rot. Bonds4

About (1R,4R,4aS)-4-[5-[(4-bromophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile

(1R,4R,4aS)-4-[5-[(4-bromophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile (PubChem CID 11860919) has the molecular formula C28H25BrN4S and a molecular weight of 529.51 g/mol. Its IUPAC name is (1R,4R,4aS)-4-[5-[(4-bromophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(1R,4R,4aS)-4-[5-[(4-bromophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
PubChem CID11860919
Molecular FormulaC28H25BrN4S
Molecular Weight529.51 g/mol
Exact Mass528.10
IUPAC Name(1R,4R,4aS)-4-[5-[(4-bromophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
SMILES[H]/N=C1\[C@H](C#N)C2=CCCC[C@H]2[C@H](c2cc(CSc3ccc(Br)cc3)c(C)cc2C)C1(C#N)C#N
InChIInChI=1S/C28H25BrN4S/c1-17-11-18(2)24(12-19(17)14-34-21-9-7-20(29)8-10-21)26-23-6-4-3-5-22(23)25(13-30)27(33)28(26,15-31)16-32/h5,7-12,23,25-26,33H,3-4,6,14H2,1-2H3/b33-27+/t23-,25-,26-/m1/s1
InChIKeyAZVJUVVNKQHMHF-SQTUWLHSSA-N
XLogP7.38
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.51
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,4aS)-4-[5-[(4-bromophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The IUPAC name of (1R,4R,4aS)-4-[5-[(4-bromophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile (CID 11860919) is (1R,4R,4aS)-4-[5-[(4-bromophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for (1R,4R,4aS)-4-[5-[(4-bromophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for (1R,4R,4aS)-4-[5-[(4-bromophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile is [H]/N=C1\[C@H](C#N)C2=CCCC[C@H]2[C@H](c2cc(CSc3ccc(Br)cc3)c(C)cc2C)C1(C#N)C#N.
What is the InChIKey of (1R,4R,4aS)-4-[5-[(4-bromophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The InChIKey is AZVJUVVNKQHMHF-SQTUWLHSSA-N. The full InChI is InChI=1S/C28H25BrN4S/c1-17-11-18(2)24(12-19(17)14-34-21-9-7-20(29)8-10-21)26-23-6-4-3-5-22(23)25(13-30)27(33)28(26,15-31)16-32/h5,7-12,23,25-26,33H,3-4,6,14H2,1-2H3/b33-27+/t23-,25-,26-/m1/s1.
What are the key properties of (1R,4R,4aS)-4-[5-[(4-bromophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
(1R,4R,4aS)-4-[5-[(4-bromophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile has a molecular weight of 529.51 g/mol, XLogP of 7.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,4aS)-4-[5-[(4-bromophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 11860919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).