1-[5-(butylamino)-1,2,4-thiadiazol-3-yl]propan-2-one

C9H15N3OS — CID 3317921

IUPAC1-[5-(butylamino)-1,2,4-thiadiazol-3-yl]propan-2-one
SMILESCCCCNc1nc(CC(C)=O)ns1
InChIInChI=1S/C9H15N3OS/c1-3-4-5-10-9-11-8(12-14-9)6-7(2)13/h3-6H2,1-2H3,(H,10,11,12)
InChIKeyNIJATZJHXPLQJD-UHFFFAOYSA-N
MW213.31 g/mol
LogP1.88
Rot. Bonds6

About 1-[5-(butylamino)-1,2,4-thiadiazol-3-yl]propan-2-one

1-[5-(butylamino)-1,2,4-thiadiazol-3-yl]propan-2-one (PubChem CID 3317921) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is 1-[5-(butylamino)-1,2,4-thiadiazol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-(butylamino)-1,2,4-thiadiazol-3-yl]propan-2-one
PubChem CID3317921
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name1-[5-(butylamino)-1,2,4-thiadiazol-3-yl]propan-2-one
SMILESCCCCNc1nc(CC(C)=O)ns1
InChIInChI=1S/C9H15N3OS/c1-3-4-5-10-9-11-8(12-14-9)6-7(2)13/h3-6H2,1-2H3,(H,10,11,12)
InChIKeyNIJATZJHXPLQJD-UHFFFAOYSA-N
XLogP1.88
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 51.88
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

1-(5-Methylamino-[1,2,4]thiadiazol-3-yl)-propan-2-one
CID 653344
1-(5-Amino-1,2,4-thiadiazol-3-yl)propan-2-one
CID 54775331
1-[5-(Propylamino)-1,2,4-thiadiazol-3-yl]propan-2-one
CID 4275800
Methyl 2-[5-(2-methylpropylamino)-1,2,4-thiadiazol-3-yl]acetate
CID 57228527
N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]acetamide
CID 82112298
1-[5-(Dimethylamino)-1,2,4-thiadiazol-3-yl]propan-2-one
CID 125501072
1-[5-(Ethylamino)-1,2,4-thiadiazol-3-yl]propan-2-one
CID 1132699
1-[5-(2-Methylpropylamino)-1,2,4-thiadiazol-3-yl]propan-2-one
CID 1132701
1-[5-(Butan-2-ylamino)-1,2,4-thiadiazol-3-yl]propan-2-one
CID 4713651
1-[5-(2-Methoxyethylamino)-1,2,4-thiadiazol-3-yl]propan-2-one
CID 4713652
1-[5-(3-Methoxypropylamino)-1,2,4-thiadiazol-3-yl]propan-2-one
CID 4713653
1-[5-(3-Ethoxypropylamino)-1,2,4-thiadiazol-3-yl]propan-2-one
CID 4713654

Frequently Asked Questions

What is the IUPAC name of 1-[5-(butylamino)-1,2,4-thiadiazol-3-yl]propan-2-one?
The IUPAC name of 1-[5-(butylamino)-1,2,4-thiadiazol-3-yl]propan-2-one (CID 3317921) is 1-[5-(butylamino)-1,2,4-thiadiazol-3-yl]propan-2-one.
What is the SMILES notation for 1-[5-(butylamino)-1,2,4-thiadiazol-3-yl]propan-2-one?
The canonical SMILES for 1-[5-(butylamino)-1,2,4-thiadiazol-3-yl]propan-2-one is CCCCNc1nc(CC(C)=O)ns1.
What is the InChIKey of 1-[5-(butylamino)-1,2,4-thiadiazol-3-yl]propan-2-one?
The InChIKey is NIJATZJHXPLQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-3-4-5-10-9-11-8(12-14-9)6-7(2)13/h3-6H2,1-2H3,(H,10,11,12).
What are the key properties of 1-[5-(butylamino)-1,2,4-thiadiazol-3-yl]propan-2-one?
1-[5-(butylamino)-1,2,4-thiadiazol-3-yl]propan-2-one has a molecular weight of 213.31 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(butylamino)-1,2,4-thiadiazol-3-yl]propan-2-one is sourced from PubChem (CID 3317921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).