N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-morpholin-4-yl-2-sulfanylideneacetamide

C12H18N4O2S2 — CID 91902536

IUPACN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-morpholin-4-yl-2-sulfanylideneacetamide
SMILESCC(C)Cc1nnc(NC(=O)C(=S)N2CCOCC2)s1
InChIInChI=1S/C12H18N4O2S2/c1-8(2)7-9-14-15-12(20-9)13-10(17)11(19)16-3-5-18-6-4-16/h8H,3-7H2,1-2H3,(H,13,15,17)
InChIKeyRNGQVQSMFVJCAV-UHFFFAOYSA-N
MW314.44 g/mol
LogP1.33
Rot. Bonds3

About N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-morpholin-4-yl-2-sulfanylideneacetamide

N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-morpholin-4-yl-2-sulfanylideneacetamide (PubChem CID 91902536) has the molecular formula C12H18N4O2S2 and a molecular weight of 314.44 g/mol. Its IUPAC name is N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-morpholin-4-yl-2-sulfanylideneacetamide.

Molecular Properties

Compound NameN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-morpholin-4-yl-2-sulfanylideneacetamide
PubChem CID91902536
Molecular FormulaC12H18N4O2S2
Molecular Weight314.44 g/mol
Exact Mass314.09
IUPAC NameN-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-morpholin-4-yl-2-sulfanylideneacetamide
SMILESCC(C)Cc1nnc(NC(=O)C(=S)N2CCOCC2)s1
InChIInChI=1S/C12H18N4O2S2/c1-8(2)7-9-14-15-12(20-9)13-10(17)11(19)16-3-5-18-6-4-16/h8H,3-7H2,1-2H3,(H,13,15,17)
InChIKeyRNGQVQSMFVJCAV-UHFFFAOYSA-N
XLogP1.33
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-morpholin-4-yl-2-sulfanylideneacetamide?
The IUPAC name of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-morpholin-4-yl-2-sulfanylideneacetamide (CID 91902536) is N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-morpholin-4-yl-2-sulfanylideneacetamide.
What is the SMILES notation for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-morpholin-4-yl-2-sulfanylideneacetamide?
The canonical SMILES for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-morpholin-4-yl-2-sulfanylideneacetamide is CC(C)Cc1nnc(NC(=O)C(=S)N2CCOCC2)s1.
What is the InChIKey of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-morpholin-4-yl-2-sulfanylideneacetamide?
The InChIKey is RNGQVQSMFVJCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S2/c1-8(2)7-9-14-15-12(20-9)13-10(17)11(19)16-3-5-18-6-4-16/h8H,3-7H2,1-2H3,(H,13,15,17).
What are the key properties of N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-morpholin-4-yl-2-sulfanylideneacetamide?
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-morpholin-4-yl-2-sulfanylideneacetamide has a molecular weight of 314.44 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-morpholin-4-yl-2-sulfanylideneacetamide is sourced from PubChem (CID 91902536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).