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

C13H22N2O2S2 — CID 106357977

IUPACN-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
SMILESCc1[nH]c(=S)sc1CC(=O)NC(CCO)C(C)(C)C
InChIInChI=1S/C13H22N2O2S2/c1-8-9(19-12(18)14-8)7-11(17)15-10(5-6-16)13(2,3)4/h10,16H,5-7H2,1-4H3,(H,14,18)(H,15,17)
InChIKeyFRRPZPOLONDOBZ-UHFFFAOYSA-N
MW302.47 g/mol
LogP2.57
Rot. Bonds5

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

N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide (PubChem CID 106357977) has the molecular formula C13H22N2O2S2 and a molecular weight of 302.47 g/mol. Its IUPAC name is N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide.

Molecular Properties

Compound NameN-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
PubChem CID106357977
Molecular FormulaC13H22N2O2S2
Molecular Weight302.47 g/mol
Exact Mass302.11
IUPAC NameN-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
SMILESCc1[nH]c(=S)sc1CC(=O)NC(CCO)C(C)(C)C
InChIInChI=1S/C13H22N2O2S2/c1-8-9(19-12(18)14-8)7-11(17)15-10(5-6-16)13(2,3)4/h10,16H,5-7H2,1-4H3,(H,14,18)(H,15,17)
InChIKeyFRRPZPOLONDOBZ-UHFFFAOYSA-N
XLogP2.57
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
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-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The IUPAC name of N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide (CID 106357977) is N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide.
What is the SMILES notation for N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The canonical SMILES for N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide is Cc1[nH]c(=S)sc1CC(=O)NC(CCO)C(C)(C)C.
What is the InChIKey of N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The InChIKey is FRRPZPOLONDOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S2/c1-8-9(19-12(18)14-8)7-11(17)15-10(5-6-16)13(2,3)4/h10,16H,5-7H2,1-4H3,(H,14,18)(H,15,17).
What are the key properties of N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide has a molecular weight of 302.47 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide is sourced from PubChem (CID 106357977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).