N-[2-ethyl-2-(hydroxymethyl)butyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide

C13H22N2O2S2 — CID 103843694

IUPACN-[2-ethyl-2-(hydroxymethyl)butyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
SMILESCCC(CC)(CO)CNC(=O)Cc1sc(=S)[nH]c1C
InChIInChI=1S/C13H22N2O2S2/c1-4-13(5-2,8-16)7-14-11(17)6-10-9(3)15-12(18)19-10/h16H,4-8H2,1-3H3,(H,14,17)(H,15,18)
InChIKeyVQPXMSVNVIIDGK-UHFFFAOYSA-N
MW302.46 g/mol
LogP2.57
Rot. Bonds7

About N-[2-ethyl-2-(hydroxymethyl)butyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide

N-[2-ethyl-2-(hydroxymethyl)butyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide (PubChem CID 103843694) has the molecular formula C13H22N2O2S2 and a molecular weight of 302.46 g/mol. Its IUPAC name is N-[2-ethyl-2-(hydroxymethyl)butyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[2-ethyl-2-(hydroxymethyl)butyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
PubChem CID103843694
Molecular FormulaC13H22N2O2S2
Molecular Weight302.46 g/mol
Exact Mass302.11
IUPAC NameN-[2-ethyl-2-(hydroxymethyl)butyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
SMILESCCC(CC)(CO)CNC(=O)Cc1sc(=S)[nH]c1C
InChIInChI=1S/C13H22N2O2S2/c1-4-13(5-2,8-16)7-14-11(17)6-10-9(3)15-12(18)19-10/h16H,4-8H2,1-3H3,(H,14,17)(H,15,18)
InChIKeyVQPXMSVNVIIDGK-UHFFFAOYSA-N
XLogP2.57
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-ethyl-2-(hydroxymethyl)butyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The IUPAC name of N-[2-ethyl-2-(hydroxymethyl)butyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide (CID 103843694) is N-[2-ethyl-2-(hydroxymethyl)butyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide.
What is the SMILES notation for N-[2-ethyl-2-(hydroxymethyl)butyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The canonical SMILES for N-[2-ethyl-2-(hydroxymethyl)butyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide is CCC(CC)(CO)CNC(=O)Cc1sc(=S)[nH]c1C.
What is the InChIKey of N-[2-ethyl-2-(hydroxymethyl)butyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The InChIKey is VQPXMSVNVIIDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S2/c1-4-13(5-2,8-16)7-14-11(17)6-10-9(3)15-12(18)19-10/h16H,4-8H2,1-3H3,(H,14,17)(H,15,18).
What are the key properties of N-[2-ethyl-2-(hydroxymethyl)butyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
N-[2-ethyl-2-(hydroxymethyl)butyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide has a molecular weight of 302.46 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethyl-2-(hydroxymethyl)butyl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide is sourced from PubChem (CID 103843694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).