(3R)-3-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one

C12H19N3OS2 — CID 30049268

IUPAC(3R)-3-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one
SMILESCC(=O)[C@@H](C)Sc1nnc(NC2CCCCC2)s1
InChIInChI=1S/C12H19N3OS2/c1-8(16)9(2)17-12-15-14-11(18-12)13-10-6-4-3-5-7-10/h9-10H,3-7H2,1-2H3,(H,13,14)/t9-/m1/s1
InChIKeyLIAHFLHXNRGAJL-SECBINFHSA-N
MW285.44 g/mol
LogP3.35
Rot. Bonds5

About (3R)-3-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one

(3R)-3-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one (PubChem CID 30049268) has the molecular formula C12H19N3OS2 and a molecular weight of 285.44 g/mol. Its IUPAC name is (3R)-3-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one.

Molecular Properties

Compound Name(3R)-3-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one
PubChem CID30049268
Molecular FormulaC12H19N3OS2
Molecular Weight285.44 g/mol
Exact Mass285.10
IUPAC Name(3R)-3-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one
SMILESCC(=O)[C@@H](C)Sc1nnc(NC2CCCCC2)s1
InChIInChI=1S/C12H19N3OS2/c1-8(16)9(2)17-12-15-14-11(18-12)13-10-6-4-3-5-7-10/h9-10H,3-7H2,1-2H3,(H,13,14)/t9-/m1/s1
InChIKeyLIAHFLHXNRGAJL-SECBINFHSA-N
XLogP3.35
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one?
The IUPAC name of (3R)-3-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one (CID 30049268) is (3R)-3-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one.
What is the SMILES notation for (3R)-3-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one?
The canonical SMILES for (3R)-3-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one is CC(=O)[C@@H](C)Sc1nnc(NC2CCCCC2)s1.
What is the InChIKey of (3R)-3-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one?
The InChIKey is LIAHFLHXNRGAJL-SECBINFHSA-N. The full InChI is InChI=1S/C12H19N3OS2/c1-8(16)9(2)17-12-15-14-11(18-12)13-10-6-4-3-5-7-10/h9-10H,3-7H2,1-2H3,(H,13,14)/t9-/m1/s1.
What are the key properties of (3R)-3-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one?
(3R)-3-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one has a molecular weight of 285.44 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one is sourced from PubChem (CID 30049268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).