(5S)-5-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]iminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C19H18FN3O3S — CID 7695449

IUPAC(5S)-5-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]iminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)[C@@H](/C=N/CC[C@H](c2ccc(F)cc2)c2ccco2)C(=O)NC1=S
InChIInChI=1S/C19H18FN3O3S/c1-23-18(25)15(17(24)22-19(23)27)11-21-9-8-14(16-3-2-10-26-16)12-4-6-13(20)7-5-12/h2-7,10-11,14-15H,8-9H2,1H3,(H,22,24,27)/b21-11+/t14-,15+/m1/s1
InChIKeyVFJCFSNSSYTXOJ-BSGQZKGNSA-N
MW387.44 g/mol
LogP2.50
Rot. Bonds6

About (5S)-5-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]iminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5S)-5-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]iminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7695449) has the molecular formula C19H18FN3O3S and a molecular weight of 387.44 g/mol. Its IUPAC name is (5S)-5-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]iminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5S)-5-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]iminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7695449
Molecular FormulaC19H18FN3O3S
Molecular Weight387.44 g/mol
Exact Mass387.11
IUPAC Name(5S)-5-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]iminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)[C@@H](/C=N/CC[C@H](c2ccc(F)cc2)c2ccco2)C(=O)NC1=S
InChIInChI=1S/C19H18FN3O3S/c1-23-18(25)15(17(24)22-19(23)27)11-21-9-8-14(16-3-2-10-26-16)12-4-6-13(20)7-5-12/h2-7,10-11,14-15H,8-9H2,1H3,(H,22,24,27)/b21-11+/t14-,15+/m1/s1
InChIKeyVFJCFSNSSYTXOJ-BSGQZKGNSA-N
XLogP2.50
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]iminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5S)-5-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]iminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7695449) is (5S)-5-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]iminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5S)-5-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]iminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5S)-5-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]iminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)[C@@H](/C=N/CC[C@H](c2ccc(F)cc2)c2ccco2)C(=O)NC1=S.
What is the InChIKey of (5S)-5-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]iminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is VFJCFSNSSYTXOJ-BSGQZKGNSA-N. The full InChI is InChI=1S/C19H18FN3O3S/c1-23-18(25)15(17(24)22-19(23)27)11-21-9-8-14(16-3-2-10-26-16)12-4-6-13(20)7-5-12/h2-7,10-11,14-15H,8-9H2,1H3,(H,22,24,27)/b21-11+/t14-,15+/m1/s1.
What are the key properties of (5S)-5-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]iminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5S)-5-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]iminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 387.44 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]iminomethyl]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7695449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).