N-(2-cyclopropyl-2-hydroxyethyl)-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide

C12H18N2O2S2 — CID 102559446

IUPACN-(2-cyclopropyl-2-hydroxyethyl)-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
SMILESCc1[nH]c(=S)sc1CC(=O)N(C)CC(O)C1CC1
InChIInChI=1S/C12H18N2O2S2/c1-7-10(18-12(17)13-7)5-11(16)14(2)6-9(15)8-3-4-8/h8-9,15H,3-6H2,1-2H3,(H,13,17)
InChIKeyGTMPVBRFTWUCCH-UHFFFAOYSA-N
MW286.42 g/mol
LogP1.89
Rot. Bonds5

About N-(2-cyclopropyl-2-hydroxyethyl)-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide

N-(2-cyclopropyl-2-hydroxyethyl)-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide (PubChem CID 102559446) has the molecular formula C12H18N2O2S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is N-(2-cyclopropyl-2-hydroxyethyl)-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide.

Molecular Properties

Compound NameN-(2-cyclopropyl-2-hydroxyethyl)-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
PubChem CID102559446
Molecular FormulaC12H18N2O2S2
Molecular Weight286.42 g/mol
Exact Mass286.08
IUPAC NameN-(2-cyclopropyl-2-hydroxyethyl)-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
SMILESCc1[nH]c(=S)sc1CC(=O)N(C)CC(O)C1CC1
InChIInChI=1S/C12H18N2O2S2/c1-7-10(18-12(17)13-7)5-11(16)14(2)6-9(15)8-3-4-8/h8-9,15H,3-6H2,1-2H3,(H,13,17)
InChIKeyGTMPVBRFTWUCCH-UHFFFAOYSA-N
XLogP1.89
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 51.89
H-Bond Donors ≤ 52
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-cyclopropyl-2-hydroxyethyl)-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The IUPAC name of N-(2-cyclopropyl-2-hydroxyethyl)-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide (CID 102559446) is N-(2-cyclopropyl-2-hydroxyethyl)-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide.
What is the SMILES notation for N-(2-cyclopropyl-2-hydroxyethyl)-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The canonical SMILES for N-(2-cyclopropyl-2-hydroxyethyl)-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide is Cc1[nH]c(=S)sc1CC(=O)N(C)CC(O)C1CC1.
What is the InChIKey of N-(2-cyclopropyl-2-hydroxyethyl)-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The InChIKey is GTMPVBRFTWUCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S2/c1-7-10(18-12(17)13-7)5-11(16)14(2)6-9(15)8-3-4-8/h8-9,15H,3-6H2,1-2H3,(H,13,17).
What are the key properties of N-(2-cyclopropyl-2-hydroxyethyl)-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
N-(2-cyclopropyl-2-hydroxyethyl)-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide has a molecular weight of 286.42 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropyl-2-hydroxyethyl)-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide is sourced from PubChem (CID 102559446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).