(4S,5S)-4-(2-chloro-6-fluorophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile

C11H7ClFN3OS — CID 46236715

IUPAC(4S,5S)-4-(2-chloro-6-fluorophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile
SMILESN#C[C@H]1C(=O)NC(=S)N[C@@H]1c1c(F)cccc1Cl
InChIInChI=1S/C11H7ClFN3OS/c12-6-2-1-3-7(13)8(6)9-5(4-14)10(17)16-11(18)15-9/h1-3,5,9H,(H2,15,16,17,18)/t5-,9+/m1/s1
InChIKeySCEJZJZHFBUFSU-ANLVUFKYSA-N
MW283.72 g/mol
LogP1.66
Rot. Bonds1

About (4S,5S)-4-(2-chloro-6-fluorophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile

(4S,5S)-4-(2-chloro-6-fluorophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile (PubChem CID 46236715) has the molecular formula C11H7ClFN3OS and a molecular weight of 283.72 g/mol. Its IUPAC name is (4S,5S)-4-(2-chloro-6-fluorophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile.

Molecular Properties

Compound Name(4S,5S)-4-(2-chloro-6-fluorophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile
PubChem CID46236715
Molecular FormulaC11H7ClFN3OS
Molecular Weight283.72 g/mol
Exact Mass283.00
IUPAC Name(4S,5S)-4-(2-chloro-6-fluorophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile
SMILESN#C[C@H]1C(=O)NC(=S)N[C@@H]1c1c(F)cccc1Cl
InChIInChI=1S/C11H7ClFN3OS/c12-6-2-1-3-7(13)8(6)9-5(4-14)10(17)16-11(18)15-9/h1-3,5,9H,(H2,15,16,17,18)/t5-,9+/m1/s1
InChIKeySCEJZJZHFBUFSU-ANLVUFKYSA-N
XLogP1.66
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.72
LogP ≤ 51.66
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 (4S,5S)-4-(2-chloro-6-fluorophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile?
The IUPAC name of (4S,5S)-4-(2-chloro-6-fluorophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile (CID 46236715) is (4S,5S)-4-(2-chloro-6-fluorophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile.
What is the SMILES notation for (4S,5S)-4-(2-chloro-6-fluorophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile?
The canonical SMILES for (4S,5S)-4-(2-chloro-6-fluorophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile is N#C[C@H]1C(=O)NC(=S)N[C@@H]1c1c(F)cccc1Cl.
What is the InChIKey of (4S,5S)-4-(2-chloro-6-fluorophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile?
The InChIKey is SCEJZJZHFBUFSU-ANLVUFKYSA-N. The full InChI is InChI=1S/C11H7ClFN3OS/c12-6-2-1-3-7(13)8(6)9-5(4-14)10(17)16-11(18)15-9/h1-3,5,9H,(H2,15,16,17,18)/t5-,9+/m1/s1.
What are the key properties of (4S,5S)-4-(2-chloro-6-fluorophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile?
(4S,5S)-4-(2-chloro-6-fluorophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile has a molecular weight of 283.72 g/mol, XLogP of 1.66, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(2-chloro-6-fluorophenyl)-6-oxo-2-sulfanylidene-1,3-diazinane-5-carbonitrile is sourced from PubChem (CID 46236715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).