N-(2,4-dimorpholin-4-yl-1,3-thiazole-5-carbothioyl)-2,2-dimethylpropanamide

C17H26N4O3S2 — CID 135079653

IUPACN-(2,4-dimorpholin-4-yl-1,3-thiazole-5-carbothioyl)-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC(=S)c1sc(N2CCOCC2)nc1N1CCOCC1
InChIInChI=1S/C17H26N4O3S2/c1-17(2,3)15(22)19-14(25)12-13(20-4-8-23-9-5-20)18-16(26-12)21-6-10-24-11-7-21/h4-11H2,1-3H3,(H,19,22,25)
InChIKeyGEIJLXCLYJUSIP-UHFFFAOYSA-N
MW398.55 g/mol
LogP1.65
Rot. Bonds3

About N-(2,4-dimorpholin-4-yl-1,3-thiazole-5-carbothioyl)-2,2-dimethylpropanamide

N-(2,4-dimorpholin-4-yl-1,3-thiazole-5-carbothioyl)-2,2-dimethylpropanamide (PubChem CID 135079653) has the molecular formula C17H26N4O3S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is N-(2,4-dimorpholin-4-yl-1,3-thiazole-5-carbothioyl)-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-(2,4-dimorpholin-4-yl-1,3-thiazole-5-carbothioyl)-2,2-dimethylpropanamide
PubChem CID135079653
Molecular FormulaC17H26N4O3S2
Molecular Weight398.55 g/mol
Exact Mass398.14
IUPAC NameN-(2,4-dimorpholin-4-yl-1,3-thiazole-5-carbothioyl)-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC(=S)c1sc(N2CCOCC2)nc1N1CCOCC1
InChIInChI=1S/C17H26N4O3S2/c1-17(2,3)15(22)19-14(25)12-13(20-4-8-23-9-5-20)18-16(26-12)21-6-10-24-11-7-21/h4-11H2,1-3H3,(H,19,22,25)
InChIKeyGEIJLXCLYJUSIP-UHFFFAOYSA-N
XLogP1.65
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimorpholin-4-yl-1,3-thiazole-5-carbothioyl)-2,2-dimethylpropanamide?
The IUPAC name of N-(2,4-dimorpholin-4-yl-1,3-thiazole-5-carbothioyl)-2,2-dimethylpropanamide (CID 135079653) is N-(2,4-dimorpholin-4-yl-1,3-thiazole-5-carbothioyl)-2,2-dimethylpropanamide.
What is the SMILES notation for N-(2,4-dimorpholin-4-yl-1,3-thiazole-5-carbothioyl)-2,2-dimethylpropanamide?
The canonical SMILES for N-(2,4-dimorpholin-4-yl-1,3-thiazole-5-carbothioyl)-2,2-dimethylpropanamide is CC(C)(C)C(=O)NC(=S)c1sc(N2CCOCC2)nc1N1CCOCC1.
What is the InChIKey of N-(2,4-dimorpholin-4-yl-1,3-thiazole-5-carbothioyl)-2,2-dimethylpropanamide?
The InChIKey is GEIJLXCLYJUSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3S2/c1-17(2,3)15(22)19-14(25)12-13(20-4-8-23-9-5-20)18-16(26-12)21-6-10-24-11-7-21/h4-11H2,1-3H3,(H,19,22,25).
What are the key properties of N-(2,4-dimorpholin-4-yl-1,3-thiazole-5-carbothioyl)-2,2-dimethylpropanamide?
N-(2,4-dimorpholin-4-yl-1,3-thiazole-5-carbothioyl)-2,2-dimethylpropanamide has a molecular weight of 398.55 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimorpholin-4-yl-1,3-thiazole-5-carbothioyl)-2,2-dimethylpropanamide is sourced from PubChem (CID 135079653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).