5-butylsulfonyl-N-methyl-1,3,4-thiadiazole-2-carboxamide

C8H13N3O3S2 — CID 54010948

IUPAC5-butylsulfonyl-N-methyl-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCS(=O)(=O)c1nnc(C(=O)NC)s1
InChIInChI=1S/C8H13N3O3S2/c1-3-4-5-16(13,14)8-11-10-7(15-8)6(12)9-2/h3-5H2,1-2H3,(H,9,12)
InChIKeyKSHNARMRZMMZFW-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.47
Rot. Bonds5

About 5-butylsulfonyl-N-methyl-1,3,4-thiadiazole-2-carboxamide

5-butylsulfonyl-N-methyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 54010948) has the molecular formula C8H13N3O3S2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 5-butylsulfonyl-N-methyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-butylsulfonyl-N-methyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID54010948
Molecular FormulaC8H13N3O3S2
Molecular Weight263.34 g/mol
Exact Mass263.04
IUPAC Name5-butylsulfonyl-N-methyl-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCS(=O)(=O)c1nnc(C(=O)NC)s1
InChIInChI=1S/C8H13N3O3S2/c1-3-4-5-16(13,14)8-11-10-7(15-8)6(12)9-2/h3-5H2,1-2H3,(H,9,12)
InChIKeyKSHNARMRZMMZFW-UHFFFAOYSA-N
XLogP0.47
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-butylsulfonyl-N-methyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-butylsulfonyl-N-methyl-1,3,4-thiadiazole-2-carboxamide (CID 54010948) is 5-butylsulfonyl-N-methyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-butylsulfonyl-N-methyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-butylsulfonyl-N-methyl-1,3,4-thiadiazole-2-carboxamide is CCCCS(=O)(=O)c1nnc(C(=O)NC)s1.
What is the InChIKey of 5-butylsulfonyl-N-methyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is KSHNARMRZMMZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3S2/c1-3-4-5-16(13,14)8-11-10-7(15-8)6(12)9-2/h3-5H2,1-2H3,(H,9,12).
What are the key properties of 5-butylsulfonyl-N-methyl-1,3,4-thiadiazole-2-carboxamide?
5-butylsulfonyl-N-methyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 263.34 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylsulfonyl-N-methyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 54010948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).