N-methyl-2-sulfanylidene-3H-1,3,4-oxadiazole-5-carboxamide

C4H5N3O2S — CID 23471525

IUPACN-methyl-2-sulfanylidene-3H-1,3,4-oxadiazole-5-carboxamide
SMILESCNC(=O)c1n[nH]c(=S)o1
InChIInChI=1S/C4H5N3O2S/c1-5-2(8)3-6-7-4(10)9-3/h1H3,(H,5,8)(H,7,10)
InChIKeyCLJHNIKCNSVUFL-UHFFFAOYSA-N
MW159.17 g/mol
LogP0.09
Rot. Bonds1

About N-methyl-2-sulfanylidene-3H-1,3,4-oxadiazole-5-carboxamide

N-methyl-2-sulfanylidene-3H-1,3,4-oxadiazole-5-carboxamide (PubChem CID 23471525) has the molecular formula C4H5N3O2S and a molecular weight of 159.17 g/mol. Its IUPAC name is N-methyl-2-sulfanylidene-3H-1,3,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-methyl-2-sulfanylidene-3H-1,3,4-oxadiazole-5-carboxamide
PubChem CID23471525
Molecular FormulaC4H5N3O2S
Molecular Weight159.17 g/mol
Exact Mass159.01
IUPAC NameN-methyl-2-sulfanylidene-3H-1,3,4-oxadiazole-5-carboxamide
SMILESCNC(=O)c1n[nH]c(=S)o1
InChIInChI=1S/C4H5N3O2S/c1-5-2(8)3-6-7-4(10)9-3/h1H3,(H,5,8)(H,7,10)
InChIKeyCLJHNIKCNSVUFL-UHFFFAOYSA-N
XLogP0.09
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.17
LogP ≤ 50.09
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-methyl-2-sulfanylidene-3H-1,3,4-oxadiazole-5-carboxamide?
The IUPAC name of N-methyl-2-sulfanylidene-3H-1,3,4-oxadiazole-5-carboxamide (CID 23471525) is N-methyl-2-sulfanylidene-3H-1,3,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-methyl-2-sulfanylidene-3H-1,3,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-methyl-2-sulfanylidene-3H-1,3,4-oxadiazole-5-carboxamide is CNC(=O)c1n[nH]c(=S)o1.
What is the InChIKey of N-methyl-2-sulfanylidene-3H-1,3,4-oxadiazole-5-carboxamide?
The InChIKey is CLJHNIKCNSVUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O2S/c1-5-2(8)3-6-7-4(10)9-3/h1H3,(H,5,8)(H,7,10).
What are the key properties of N-methyl-2-sulfanylidene-3H-1,3,4-oxadiazole-5-carboxamide?
N-methyl-2-sulfanylidene-3H-1,3,4-oxadiazole-5-carboxamide has a molecular weight of 159.17 g/mol, XLogP of 0.09, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-sulfanylidene-3H-1,3,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 23471525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).