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

C11H17N3OS2 — CID 2403747

IUPAC1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc(NC2CCCCC2)s1
InChIInChI=1S/C11H17N3OS2/c1-8(15)7-16-11-14-13-10(17-11)12-9-5-3-2-4-6-9/h9H,2-7H2,1H3,(H,12,13)
InChIKeyVQBRSGMGDXAJHG-UHFFFAOYSA-N
MW271.41 g/mol
LogP2.96
Rot. Bonds5

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

1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one (PubChem CID 2403747) has the molecular formula C11H17N3OS2 and a molecular weight of 271.41 g/mol. Its IUPAC name is 1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one.

Molecular Properties

Compound Name1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one
PubChem CID2403747
Molecular FormulaC11H17N3OS2
Molecular Weight271.41 g/mol
Exact Mass271.08
IUPAC Name1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one
SMILESCC(=O)CSc1nnc(NC2CCCCC2)s1
InChIInChI=1S/C11H17N3OS2/c1-8(15)7-16-11-14-13-10(17-11)12-9-5-3-2-4-6-9/h9H,2-7H2,1H3,(H,12,13)
InChIKeyVQBRSGMGDXAJHG-UHFFFAOYSA-N
XLogP2.96
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one?
The IUPAC name of 1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one (CID 2403747) is 1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one.
What is the SMILES notation for 1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one?
The canonical SMILES for 1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one is CC(=O)CSc1nnc(NC2CCCCC2)s1.
What is the InChIKey of 1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one?
The InChIKey is VQBRSGMGDXAJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS2/c1-8(15)7-16-11-14-13-10(17-11)12-9-5-3-2-4-6-9/h9H,2-7H2,1H3,(H,12,13).
What are the key properties of 1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one?
1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one has a molecular weight of 271.41 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 2403747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).