(5R)-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C15H16FN3O3S — CID 7461488

IUPAC(5R)-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(Cc2ccc(F)cc2)C(=O)[C@@H]1/C=N/CCCO
InChIInChI=1S/C15H16FN3O3S/c16-11-4-2-10(3-5-11)9-19-14(22)12(8-17-6-1-7-20)13(21)18-15(19)23/h2-5,8,12,20H,1,6-7,9H2,(H,18,21,23)/b17-8+/t12-/m1/s1
InChIKeyCIIKHILSUNCARO-VQGSWFTOSA-N
MW337.38 g/mol
LogP0.64
Rot. Bonds6

About (5R)-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5R)-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7461488) has the molecular formula C15H16FN3O3S and a molecular weight of 337.38 g/mol. Its IUPAC name is (5R)-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5R)-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7461488
Molecular FormulaC15H16FN3O3S
Molecular Weight337.38 g/mol
Exact Mass337.09
IUPAC Name(5R)-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(Cc2ccc(F)cc2)C(=O)[C@@H]1/C=N/CCCO
InChIInChI=1S/C15H16FN3O3S/c16-11-4-2-10(3-5-11)9-19-14(22)12(8-17-6-1-7-20)13(21)18-15(19)23/h2-5,8,12,20H,1,6-7,9H2,(H,18,21,23)/b17-8+/t12-/m1/s1
InChIKeyCIIKHILSUNCARO-VQGSWFTOSA-N
XLogP0.64
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (5R)-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5R)-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7461488) is (5R)-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5R)-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5R)-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(Cc2ccc(F)cc2)C(=O)[C@@H]1/C=N/CCCO.
What is the InChIKey of (5R)-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is CIIKHILSUNCARO-VQGSWFTOSA-N. The full InChI is InChI=1S/C15H16FN3O3S/c16-11-4-2-10(3-5-11)9-19-14(22)12(8-17-6-1-7-20)13(21)18-15(19)23/h2-5,8,12,20H,1,6-7,9H2,(H,18,21,23)/b17-8+/t12-/m1/s1.
What are the key properties of (5R)-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5R)-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 337.38 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[(4-fluorophenyl)methyl]-5-(3-hydroxypropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7461488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).