N-(2-butoxyethyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide

C9H14ClN3O2S — CID 80617659

IUPACN-(2-butoxyethyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCOCCNC(=O)c1nnc(Cl)s1
InChIInChI=1S/C9H14ClN3O2S/c1-2-3-5-15-6-4-11-7(14)8-12-13-9(10)16-8/h2-6H2,1H3,(H,11,14)
InChIKeyFVUNRYLLLBCHTQ-UHFFFAOYSA-N
MW263.75 g/mol
LogP1.74
Rot. Bonds7

About N-(2-butoxyethyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide

N-(2-butoxyethyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80617659) has the molecular formula C9H14ClN3O2S and a molecular weight of 263.75 g/mol. Its IUPAC name is N-(2-butoxyethyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(2-butoxyethyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide
PubChem CID80617659
Molecular FormulaC9H14ClN3O2S
Molecular Weight263.75 g/mol
Exact Mass263.05
IUPAC NameN-(2-butoxyethyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCOCCNC(=O)c1nnc(Cl)s1
InChIInChI=1S/C9H14ClN3O2S/c1-2-3-5-15-6-4-11-7(14)8-12-13-9(10)16-8/h2-6H2,1H3,(H,11,14)
InChIKeyFVUNRYLLLBCHTQ-UHFFFAOYSA-N
XLogP1.74
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.75
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 80619561
CID 80619561
CID 105908574
CID 105908574
CID 54348711
CID 54348711
CID 57315498
CID 57315498
CID 131742791
CID 131742791
CID 132093803
CID 132093803
CID 80611161
CID 80611161
CID 80617447
CID 80617447
CID 80617671
CID 80617671
CID 80617697
CID 80617697
CID 80617827
CID 80617827
CID 80617828
CID 80617828

Frequently Asked Questions

What is the IUPAC name of N-(2-butoxyethyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(2-butoxyethyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide (CID 80617659) is N-(2-butoxyethyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(2-butoxyethyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(2-butoxyethyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide is CCCCOCCNC(=O)c1nnc(Cl)s1.
What is the InChIKey of N-(2-butoxyethyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is FVUNRYLLLBCHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O2S/c1-2-3-5-15-6-4-11-7(14)8-12-13-9(10)16-8/h2-6H2,1H3,(H,11,14).
What are the key properties of N-(2-butoxyethyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide?
N-(2-butoxyethyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 263.75 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxyethyl)-5-chloro-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80617659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).