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

C14H21N3OS2 — CID 5166430

IUPAC2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one
SMILESO=C1CCCCC1Sc1nnc(NC2CCCCC2)s1
InChIInChI=1S/C14H21N3OS2/c18-11-8-4-5-9-12(11)19-14-17-16-13(20-14)15-10-6-2-1-3-7-10/h10,12H,1-9H2,(H,15,16)
InChIKeyHWOJDHYJOWPGRY-UHFFFAOYSA-N
MW311.48 g/mol
LogP3.89
Rot. Bonds4

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

2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one (PubChem CID 5166430) has the molecular formula C14H21N3OS2 and a molecular weight of 311.48 g/mol. Its IUPAC name is 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one
PubChem CID5166430
Molecular FormulaC14H21N3OS2
Molecular Weight311.48 g/mol
Exact Mass311.11
IUPAC Name2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one
SMILESO=C1CCCCC1Sc1nnc(NC2CCCCC2)s1
InChIInChI=1S/C14H21N3OS2/c18-11-8-4-5-9-12(11)19-14-17-16-13(20-14)15-10-6-2-1-3-7-10/h10,12H,1-9H2,(H,15,16)
InChIKeyHWOJDHYJOWPGRY-UHFFFAOYSA-N
XLogP3.89
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.48
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one?
The IUPAC name of 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one (CID 5166430) is 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one.
What is the SMILES notation for 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one?
The canonical SMILES for 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one is O=C1CCCCC1Sc1nnc(NC2CCCCC2)s1.
What is the InChIKey of 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one?
The InChIKey is HWOJDHYJOWPGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS2/c18-11-8-4-5-9-12(11)19-14-17-16-13(20-14)15-10-6-2-1-3-7-10/h10,12H,1-9H2,(H,15,16).
What are the key properties of 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one?
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one has a molecular weight of 311.48 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one is sourced from PubChem (CID 5166430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).