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

C9H15N3OS — CID 23094804

IUPAC1-[5-(tert-butylamino)-1,2,4-thiadiazol-3-yl]propan-2-one
SMILESCC(=O)Cc1nsc(NC(C)(C)C)n1
InChIInChI=1S/C9H15N3OS/c1-6(13)5-7-10-8(14-12-7)11-9(2,3)4/h5H2,1-4H3,(H,10,11,12)
InChIKeyPGCDDKOPMPKOHT-UHFFFAOYSA-N
MW213.31 g/mol
LogP1.88
Rot. Bonds3

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

1-[5-(tert-butylamino)-1,2,4-thiadiazol-3-yl]propan-2-one (PubChem CID 23094804) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is 1-[5-(tert-butylamino)-1,2,4-thiadiazol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-(tert-butylamino)-1,2,4-thiadiazol-3-yl]propan-2-one
PubChem CID23094804
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name1-[5-(tert-butylamino)-1,2,4-thiadiazol-3-yl]propan-2-one
SMILESCC(=O)Cc1nsc(NC(C)(C)C)n1
InChIInChI=1S/C9H15N3OS/c1-6(13)5-7-10-8(14-12-7)11-9(2,3)4/h5H2,1-4H3,(H,10,11,12)
InChIKeyPGCDDKOPMPKOHT-UHFFFAOYSA-N
XLogP1.88
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
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

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Related Compounds

1-(5-Methylamino-[1,2,4]thiadiazol-3-yl)-propan-2-one
CID 653344
1-[5-(Butylamino)-1,2,4-thiadiazol-3-yl]propan-2-one
CID 3317921
1-(5-Amino-1,2,4-thiadiazol-3-yl)propan-2-one
CID 54775331
3-(5-Amino-1,2,4-thiadiazol-3-yl)-3-fluorobutan-2-one
CID 175248949
1-[5-(Propylamino)-1,2,4-thiadiazol-3-yl]propan-2-one
CID 4275800
N-(3-tert-butyl-1,2,4-thiadiazol-5-yl)propanamide
CID 67953665
N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]acetamide
CID 82112298
N-(3-ethyl-1,2,4-thiadiazol-5-yl)propanamide
CID 130009372
N-[3-(2-amino-2-methylpropyl)-1,2,4-thiadiazol-5-yl]acetamide
CID 169591979
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

Frequently Asked Questions

What is the IUPAC name of 1-[5-(tert-butylamino)-1,2,4-thiadiazol-3-yl]propan-2-one?
The IUPAC name of 1-[5-(tert-butylamino)-1,2,4-thiadiazol-3-yl]propan-2-one (CID 23094804) is 1-[5-(tert-butylamino)-1,2,4-thiadiazol-3-yl]propan-2-one.
What is the SMILES notation for 1-[5-(tert-butylamino)-1,2,4-thiadiazol-3-yl]propan-2-one?
The canonical SMILES for 1-[5-(tert-butylamino)-1,2,4-thiadiazol-3-yl]propan-2-one is CC(=O)Cc1nsc(NC(C)(C)C)n1.
What is the InChIKey of 1-[5-(tert-butylamino)-1,2,4-thiadiazol-3-yl]propan-2-one?
The InChIKey is PGCDDKOPMPKOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-6(13)5-7-10-8(14-12-7)11-9(2,3)4/h5H2,1-4H3,(H,10,11,12).
What are the key properties of 1-[5-(tert-butylamino)-1,2,4-thiadiazol-3-yl]propan-2-one?
1-[5-(tert-butylamino)-1,2,4-thiadiazol-3-yl]propan-2-one has a molecular weight of 213.31 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(tert-butylamino)-1,2,4-thiadiazol-3-yl]propan-2-one is sourced from PubChem (CID 23094804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).