2-[4-[(4R)-5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetonitrile

C20H17N3O2S — CID 8871903

IUPAC2-[4-[(4R)-5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetonitrile
SMILESCC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccc(OCC#N)cc1
InChIInChI=1S/C20H17N3O2S/c1-13(24)17-18(14-5-3-2-4-6-14)22-20(26)23-19(17)15-7-9-16(10-8-15)25-12-11-21/h2-10,19H,12H2,1H3,(H2,22,23,26)/t19-/m1/s1
InChIKeyIXZCPWAQYPWIDC-LJQANCHMSA-N
MW363.44 g/mol
LogP3.11
Rot. Bonds5

About 2-[4-[(4R)-5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetonitrile

2-[4-[(4R)-5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetonitrile (PubChem CID 8871903) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-[4-[(4R)-5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(4R)-5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetonitrile
PubChem CID8871903
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name2-[4-[(4R)-5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetonitrile
SMILESCC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccc(OCC#N)cc1
InChIInChI=1S/C20H17N3O2S/c1-13(24)17-18(14-5-3-2-4-6-14)22-20(26)23-19(17)15-7-9-16(10-8-15)25-12-11-21/h2-10,19H,12H2,1H3,(H2,22,23,26)/t19-/m1/s1
InChIKeyIXZCPWAQYPWIDC-LJQANCHMSA-N
XLogP3.11
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[4-[(4R)-5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(4R)-5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetonitrile (CID 8871903) is 2-[4-[(4R)-5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(4R)-5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(4R)-5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetonitrile is CC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccc(OCC#N)cc1.
What is the InChIKey of 2-[4-[(4R)-5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetonitrile?
The InChIKey is IXZCPWAQYPWIDC-LJQANCHMSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-13(24)17-18(14-5-3-2-4-6-14)22-20(26)23-19(17)15-7-9-16(10-8-15)25-12-11-21/h2-10,19H,12H2,1H3,(H2,22,23,26)/t19-/m1/s1.
What are the key properties of 2-[4-[(4R)-5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetonitrile?
2-[4-[(4R)-5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetonitrile has a molecular weight of 363.44 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4R)-5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetonitrile is sourced from PubChem (CID 8871903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).