N-(6-aminohexan-2-yl)-N,3,5-trimethyl-4-oxo-2-sulfanylidene-1,3-thiazolidine-5-carboxamide

C13H23N3O2S2 — CID 87606745

IUPACN-(6-aminohexan-2-yl)-N,3,5-trimethyl-4-oxo-2-sulfanylidene-1,3-thiazolidine-5-carboxamide
SMILESCC(CCCCN)N(C)C(=O)C1(C)SC(=S)N(C)C1=O
InChIInChI=1S/C13H23N3O2S2/c1-9(7-5-6-8-14)15(3)10(17)13(2)11(18)16(4)12(19)20-13/h9H,5-8,14H2,1-4H3
InChIKeyCHUDFWXTMWCWNP-UHFFFAOYSA-N
MW317.48 g/mol
LogP1.21
Rot. Bonds6

About N-(6-aminohexan-2-yl)-N,3,5-trimethyl-4-oxo-2-sulfanylidene-1,3-thiazolidine-5-carboxamide

N-(6-aminohexan-2-yl)-N,3,5-trimethyl-4-oxo-2-sulfanylidene-1,3-thiazolidine-5-carboxamide (PubChem CID 87606745) has the molecular formula C13H23N3O2S2 and a molecular weight of 317.48 g/mol. Its IUPAC name is N-(6-aminohexan-2-yl)-N,3,5-trimethyl-4-oxo-2-sulfanylidene-1,3-thiazolidine-5-carboxamide.

Molecular Properties

Compound NameN-(6-aminohexan-2-yl)-N,3,5-trimethyl-4-oxo-2-sulfanylidene-1,3-thiazolidine-5-carboxamide
PubChem CID87606745
Molecular FormulaC13H23N3O2S2
Molecular Weight317.48 g/mol
Exact Mass317.12
IUPAC NameN-(6-aminohexan-2-yl)-N,3,5-trimethyl-4-oxo-2-sulfanylidene-1,3-thiazolidine-5-carboxamide
SMILESCC(CCCCN)N(C)C(=O)C1(C)SC(=S)N(C)C1=O
InChIInChI=1S/C13H23N3O2S2/c1-9(7-5-6-8-14)15(3)10(17)13(2)11(18)16(4)12(19)20-13/h9H,5-8,14H2,1-4H3
InChIKeyCHUDFWXTMWCWNP-UHFFFAOYSA-N
XLogP1.21
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(6-aminohexan-2-yl)-N,3,5-trimethyl-4-oxo-2-sulfanylidene-1,3-thiazolidine-5-carboxamide?
The IUPAC name of N-(6-aminohexan-2-yl)-N,3,5-trimethyl-4-oxo-2-sulfanylidene-1,3-thiazolidine-5-carboxamide (CID 87606745) is N-(6-aminohexan-2-yl)-N,3,5-trimethyl-4-oxo-2-sulfanylidene-1,3-thiazolidine-5-carboxamide.
What is the SMILES notation for N-(6-aminohexan-2-yl)-N,3,5-trimethyl-4-oxo-2-sulfanylidene-1,3-thiazolidine-5-carboxamide?
The canonical SMILES for N-(6-aminohexan-2-yl)-N,3,5-trimethyl-4-oxo-2-sulfanylidene-1,3-thiazolidine-5-carboxamide is CC(CCCCN)N(C)C(=O)C1(C)SC(=S)N(C)C1=O.
What is the InChIKey of N-(6-aminohexan-2-yl)-N,3,5-trimethyl-4-oxo-2-sulfanylidene-1,3-thiazolidine-5-carboxamide?
The InChIKey is CHUDFWXTMWCWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S2/c1-9(7-5-6-8-14)15(3)10(17)13(2)11(18)16(4)12(19)20-13/h9H,5-8,14H2,1-4H3.
What are the key properties of N-(6-aminohexan-2-yl)-N,3,5-trimethyl-4-oxo-2-sulfanylidene-1,3-thiazolidine-5-carboxamide?
N-(6-aminohexan-2-yl)-N,3,5-trimethyl-4-oxo-2-sulfanylidene-1,3-thiazolidine-5-carboxamide has a molecular weight of 317.48 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-aminohexan-2-yl)-N,3,5-trimethyl-4-oxo-2-sulfanylidene-1,3-thiazolidine-5-carboxamide is sourced from PubChem (CID 87606745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).