(4R,6S)-5-(2,2-dimethylpropanoyl)-4,6-diphenyl-2-sulfanylidene-1,3-diazinane-5-carbonitrile

C22H23N3OS — CID 101434726

IUPAC(4R,6S)-5-(2,2-dimethylpropanoyl)-4,6-diphenyl-2-sulfanylidene-1,3-diazinane-5-carbonitrile
SMILESCC(C)(C)C(=O)C1(C#N)[C@@H](c2ccccc2)NC(=S)N[C@H]1c1ccccc1
InChIInChI=1S/C22H23N3OS/c1-21(2,3)19(26)22(14-23)17(15-10-6-4-7-11-15)24-20(27)25-18(22)16-12-8-5-9-13-16/h4-13,17-18H,1-3H3,(H2,24,25,27)/t17-,18+,22?
InChIKeyBJHMBQVVHCIAEG-VSOVRNOCSA-N
MW377.51 g/mol
LogP4.07
Rot. Bonds3

About (4R,6S)-5-(2,2-dimethylpropanoyl)-4,6-diphenyl-2-sulfanylidene-1,3-diazinane-5-carbonitrile

(4R,6S)-5-(2,2-dimethylpropanoyl)-4,6-diphenyl-2-sulfanylidene-1,3-diazinane-5-carbonitrile (PubChem CID 101434726) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is (4R,6S)-5-(2,2-dimethylpropanoyl)-4,6-diphenyl-2-sulfanylidene-1,3-diazinane-5-carbonitrile.

Molecular Properties

Compound Name(4R,6S)-5-(2,2-dimethylpropanoyl)-4,6-diphenyl-2-sulfanylidene-1,3-diazinane-5-carbonitrile
PubChem CID101434726
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC Name(4R,6S)-5-(2,2-dimethylpropanoyl)-4,6-diphenyl-2-sulfanylidene-1,3-diazinane-5-carbonitrile
SMILESCC(C)(C)C(=O)C1(C#N)[C@@H](c2ccccc2)NC(=S)N[C@H]1c1ccccc1
InChIInChI=1S/C22H23N3OS/c1-21(2,3)19(26)22(14-23)17(15-10-6-4-7-11-15)24-20(27)25-18(22)16-12-8-5-9-13-16/h4-13,17-18H,1-3H3,(H2,24,25,27)/t17-,18+,22?
InChIKeyBJHMBQVVHCIAEG-VSOVRNOCSA-N
XLogP4.07
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.07
H-Bond Donors ≤ 52
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 (4R,6S)-5-(2,2-dimethylpropanoyl)-4,6-diphenyl-2-sulfanylidene-1,3-diazinane-5-carbonitrile?
The IUPAC name of (4R,6S)-5-(2,2-dimethylpropanoyl)-4,6-diphenyl-2-sulfanylidene-1,3-diazinane-5-carbonitrile (CID 101434726) is (4R,6S)-5-(2,2-dimethylpropanoyl)-4,6-diphenyl-2-sulfanylidene-1,3-diazinane-5-carbonitrile.
What is the SMILES notation for (4R,6S)-5-(2,2-dimethylpropanoyl)-4,6-diphenyl-2-sulfanylidene-1,3-diazinane-5-carbonitrile?
The canonical SMILES for (4R,6S)-5-(2,2-dimethylpropanoyl)-4,6-diphenyl-2-sulfanylidene-1,3-diazinane-5-carbonitrile is CC(C)(C)C(=O)C1(C#N)[C@@H](c2ccccc2)NC(=S)N[C@H]1c1ccccc1.
What is the InChIKey of (4R,6S)-5-(2,2-dimethylpropanoyl)-4,6-diphenyl-2-sulfanylidene-1,3-diazinane-5-carbonitrile?
The InChIKey is BJHMBQVVHCIAEG-VSOVRNOCSA-N. The full InChI is InChI=1S/C22H23N3OS/c1-21(2,3)19(26)22(14-23)17(15-10-6-4-7-11-15)24-20(27)25-18(22)16-12-8-5-9-13-16/h4-13,17-18H,1-3H3,(H2,24,25,27)/t17-,18+,22?.
What are the key properties of (4R,6S)-5-(2,2-dimethylpropanoyl)-4,6-diphenyl-2-sulfanylidene-1,3-diazinane-5-carbonitrile?
(4R,6S)-5-(2,2-dimethylpropanoyl)-4,6-diphenyl-2-sulfanylidene-1,3-diazinane-5-carbonitrile has a molecular weight of 377.51 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-5-(2,2-dimethylpropanoyl)-4,6-diphenyl-2-sulfanylidene-1,3-diazinane-5-carbonitrile is sourced from PubChem (CID 101434726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).