N-(5-aminopentyl)-1,1,3,5-tetramethyl-4-oxo-2-sulfanylidene-1,3-thiazolidine-5-carboxamide

C13H25N3O2S2 — CID 87606747

IUPACN-(5-aminopentyl)-1,1,3,5-tetramethyl-4-oxo-2-sulfanylidene-1,3-thiazolidine-5-carboxamide
SMILESCN1C(=O)C(C)(C(=O)NCCCCCN)S(C)(C)C1=S
InChIInChI=1S/C13H25N3O2S2/c1-13(10(17)15-9-7-5-6-8-14)11(18)16(2)12(19)20(13,3)4/h5-9,14H2,1-4H3,(H,15,17)
InChIKeyYONFFLCCQVKHBY-UHFFFAOYSA-N
MW319.50 g/mol
LogP0.81
Rot. Bonds6

About N-(5-aminopentyl)-1,1,3,5-tetramethyl-4-oxo-2-sulfanylidene-1,3-thiazolidine-5-carboxamide

N-(5-aminopentyl)-1,1,3,5-tetramethyl-4-oxo-2-sulfanylidene-1,3-thiazolidine-5-carboxamide (PubChem CID 87606747) has the molecular formula C13H25N3O2S2 and a molecular weight of 319.50 g/mol. Its IUPAC name is N-(5-aminopentyl)-1,1,3,5-tetramethyl-4-oxo-2-sulfanylidene-1,3-thiazolidine-5-carboxamide.

Molecular Properties

Compound NameN-(5-aminopentyl)-1,1,3,5-tetramethyl-4-oxo-2-sulfanylidene-1,3-thiazolidine-5-carboxamide
PubChem CID87606747
Molecular FormulaC13H25N3O2S2
Molecular Weight319.50 g/mol
Exact Mass319.14
IUPAC NameN-(5-aminopentyl)-1,1,3,5-tetramethyl-4-oxo-2-sulfanylidene-1,3-thiazolidine-5-carboxamide
SMILESCN1C(=O)C(C)(C(=O)NCCCCCN)S(C)(C)C1=S
InChIInChI=1S/C13H25N3O2S2/c1-13(10(17)15-9-7-5-6-8-14)11(18)16(2)12(19)20(13,3)4/h5-9,14H2,1-4H3,(H,15,17)
InChIKeyYONFFLCCQVKHBY-UHFFFAOYSA-N
XLogP0.81
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.50
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-aminopentyl)-1,1,3,5-tetramethyl-4-oxo-2-sulfanylidene-1,3-thiazolidine-5-carboxamide?
The IUPAC name of N-(5-aminopentyl)-1,1,3,5-tetramethyl-4-oxo-2-sulfanylidene-1,3-thiazolidine-5-carboxamide (CID 87606747) is N-(5-aminopentyl)-1,1,3,5-tetramethyl-4-oxo-2-sulfanylidene-1,3-thiazolidine-5-carboxamide.
What is the SMILES notation for N-(5-aminopentyl)-1,1,3,5-tetramethyl-4-oxo-2-sulfanylidene-1,3-thiazolidine-5-carboxamide?
The canonical SMILES for N-(5-aminopentyl)-1,1,3,5-tetramethyl-4-oxo-2-sulfanylidene-1,3-thiazolidine-5-carboxamide is CN1C(=O)C(C)(C(=O)NCCCCCN)S(C)(C)C1=S.
What is the InChIKey of N-(5-aminopentyl)-1,1,3,5-tetramethyl-4-oxo-2-sulfanylidene-1,3-thiazolidine-5-carboxamide?
The InChIKey is YONFFLCCQVKHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S2/c1-13(10(17)15-9-7-5-6-8-14)11(18)16(2)12(19)20(13,3)4/h5-9,14H2,1-4H3,(H,15,17).
What are the key properties of N-(5-aminopentyl)-1,1,3,5-tetramethyl-4-oxo-2-sulfanylidene-1,3-thiazolidine-5-carboxamide?
N-(5-aminopentyl)-1,1,3,5-tetramethyl-4-oxo-2-sulfanylidene-1,3-thiazolidine-5-carboxamide has a molecular weight of 319.50 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-aminopentyl)-1,1,3,5-tetramethyl-4-oxo-2-sulfanylidene-1,3-thiazolidine-5-carboxamide is sourced from PubChem (CID 87606747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).