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

C12H20N2OS2 — CID 47184344

IUPACN-(3,3-dimethylbutyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
SMILESCc1[nH]c(=S)sc1CC(=O)NCCC(C)(C)C
InChIInChI=1S/C12H20N2OS2/c1-8-9(17-11(16)14-8)7-10(15)13-6-5-12(2,3)4/h5-7H2,1-4H3,(H,13,15)(H,14,16)
InChIKeyUAFRKHKHHOBMOI-UHFFFAOYSA-N
MW272.44 g/mol
LogP3.21
Rot. Bonds4

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

N-(3,3-dimethylbutyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide (PubChem CID 47184344) has the molecular formula C12H20N2OS2 and a molecular weight of 272.44 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
PubChem CID47184344
Molecular FormulaC12H20N2OS2
Molecular Weight272.44 g/mol
Exact Mass272.10
IUPAC NameN-(3,3-dimethylbutyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
SMILESCc1[nH]c(=S)sc1CC(=O)NCCC(C)(C)C
InChIInChI=1S/C12H20N2OS2/c1-8-9(17-11(16)14-8)7-10(15)13-6-5-12(2,3)4/h5-7H2,1-4H3,(H,13,15)(H,14,16)
InChIKeyUAFRKHKHHOBMOI-UHFFFAOYSA-N
XLogP3.21
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3,3-dimethylbutyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The IUPAC name of N-(3,3-dimethylbutyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide (CID 47184344) is N-(3,3-dimethylbutyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide is Cc1[nH]c(=S)sc1CC(=O)NCCC(C)(C)C.
What is the InChIKey of N-(3,3-dimethylbutyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The InChIKey is UAFRKHKHHOBMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS2/c1-8-9(17-11(16)14-8)7-10(15)13-6-5-12(2,3)4/h5-7H2,1-4H3,(H,13,15)(H,14,16).
What are the key properties of N-(3,3-dimethylbutyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
N-(3,3-dimethylbutyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide has a molecular weight of 272.44 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide is sourced from PubChem (CID 47184344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).