N-(5,5-dimethyl-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-phenylmethanimine oxide

C15H20N2OS2 — CID 6159560

IUPACN-(5,5-dimethyl-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-phenylmethanimine oxide
SMILESCCCN1C(=S)SC(C)(C)C1/[N+]([O-])=C/c1ccccc1
InChIInChI=1S/C15H20N2OS2/c1-4-10-16-13(15(2,3)20-14(16)19)17(18)11-12-8-6-5-7-9-12/h5-9,11,13H,4,10H2,1-3H3/b17-11-
InChIKeyFNWSPVBNFUQUJK-BOPFTXTBSA-N
MW308.47 g/mol
LogP3.46
Rot. Bonds4

About N-(5,5-dimethyl-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-phenylmethanimine oxide

N-(5,5-dimethyl-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-phenylmethanimine oxide (PubChem CID 6159560) has the molecular formula C15H20N2OS2 and a molecular weight of 308.47 g/mol. Its IUPAC name is N-(5,5-dimethyl-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-phenylmethanimine oxide.

Molecular Properties

Compound NameN-(5,5-dimethyl-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-phenylmethanimine oxide
PubChem CID6159560
Molecular FormulaC15H20N2OS2
Molecular Weight308.47 g/mol
Exact Mass308.10
IUPAC NameN-(5,5-dimethyl-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-phenylmethanimine oxide
SMILESCCCN1C(=S)SC(C)(C)C1/[N+]([O-])=C/c1ccccc1
InChIInChI=1S/C15H20N2OS2/c1-4-10-16-13(15(2,3)20-14(16)19)17(18)11-12-8-6-5-7-9-12/h5-9,11,13H,4,10H2,1-3H3/b17-11-
InChIKeyFNWSPVBNFUQUJK-BOPFTXTBSA-N
XLogP3.46
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5,5-dimethyl-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-phenylmethanimine oxide?
The IUPAC name of N-(5,5-dimethyl-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-phenylmethanimine oxide (CID 6159560) is N-(5,5-dimethyl-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-phenylmethanimine oxide.
What is the SMILES notation for N-(5,5-dimethyl-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-phenylmethanimine oxide?
The canonical SMILES for N-(5,5-dimethyl-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-phenylmethanimine oxide is CCCN1C(=S)SC(C)(C)C1/[N+]([O-])=C/c1ccccc1.
What is the InChIKey of N-(5,5-dimethyl-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-phenylmethanimine oxide?
The InChIKey is FNWSPVBNFUQUJK-BOPFTXTBSA-N. The full InChI is InChI=1S/C15H20N2OS2/c1-4-10-16-13(15(2,3)20-14(16)19)17(18)11-12-8-6-5-7-9-12/h5-9,11,13H,4,10H2,1-3H3/b17-11-.
What are the key properties of N-(5,5-dimethyl-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-phenylmethanimine oxide?
N-(5,5-dimethyl-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-phenylmethanimine oxide has a molecular weight of 308.47 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-dimethyl-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-yl)-1-phenylmethanimine oxide is sourced from PubChem (CID 6159560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).