N-methyl-N-[(2R)-4-methylpentan-2-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide

C13H22N2OS2 — CID 94071011

IUPACN-methyl-N-[(2R)-4-methylpentan-2-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
SMILESCc1[nH]c(=S)sc1CC(=O)N(C)[C@H](C)CC(C)C
InChIInChI=1S/C13H22N2OS2/c1-8(2)6-9(3)15(5)12(16)7-11-10(4)14-13(17)18-11/h8-9H,6-7H2,1-5H3,(H,14,17)/t9-/m1/s1
InChIKeyAFVZHBNUECYVQQ-SECBINFHSA-N
MW286.47 g/mol
LogP3.55
Rot. Bonds5

About N-methyl-N-[(2R)-4-methylpentan-2-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide

N-methyl-N-[(2R)-4-methylpentan-2-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide (PubChem CID 94071011) has the molecular formula C13H22N2OS2 and a molecular weight of 286.47 g/mol. Its IUPAC name is N-methyl-N-[(2R)-4-methylpentan-2-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide.

Molecular Properties

Compound NameN-methyl-N-[(2R)-4-methylpentan-2-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
PubChem CID94071011
Molecular FormulaC13H22N2OS2
Molecular Weight286.47 g/mol
Exact Mass286.12
IUPAC NameN-methyl-N-[(2R)-4-methylpentan-2-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
SMILESCc1[nH]c(=S)sc1CC(=O)N(C)[C@H](C)CC(C)C
InChIInChI=1S/C13H22N2OS2/c1-8(2)6-9(3)15(5)12(16)7-11-10(4)14-13(17)18-11/h8-9H,6-7H2,1-5H3,(H,14,17)/t9-/m1/s1
InChIKeyAFVZHBNUECYVQQ-SECBINFHSA-N
XLogP3.55
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
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-methyl-N-[(2R)-4-methylpentan-2-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The IUPAC name of N-methyl-N-[(2R)-4-methylpentan-2-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide (CID 94071011) is N-methyl-N-[(2R)-4-methylpentan-2-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide.
What is the SMILES notation for N-methyl-N-[(2R)-4-methylpentan-2-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The canonical SMILES for N-methyl-N-[(2R)-4-methylpentan-2-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide is Cc1[nH]c(=S)sc1CC(=O)N(C)[C@H](C)CC(C)C.
What is the InChIKey of N-methyl-N-[(2R)-4-methylpentan-2-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
The InChIKey is AFVZHBNUECYVQQ-SECBINFHSA-N. The full InChI is InChI=1S/C13H22N2OS2/c1-8(2)6-9(3)15(5)12(16)7-11-10(4)14-13(17)18-11/h8-9H,6-7H2,1-5H3,(H,14,17)/t9-/m1/s1.
What are the key properties of N-methyl-N-[(2R)-4-methylpentan-2-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide?
N-methyl-N-[(2R)-4-methylpentan-2-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide has a molecular weight of 286.47 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2R)-4-methylpentan-2-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide is sourced from PubChem (CID 94071011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).