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

C14H15N3OS2 — CID 3631501

IUPAC2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-one
SMILESO=C1CCCCC1Sc1nnc(Nc2ccccc2)s1
InChIInChI=1S/C14H15N3OS2/c18-11-8-4-5-9-12(11)19-14-17-16-13(20-14)15-10-6-2-1-3-7-10/h1-3,6-7,12H,4-5,8-9H2,(H,15,16)
InChIKeyHIXVZXNMILREBT-UHFFFAOYSA-N
MW305.43 g/mol
LogP3.89
Rot. Bonds4

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

2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-one (PubChem CID 3631501) has the molecular formula C14H15N3OS2 and a molecular weight of 305.43 g/mol. Its IUPAC name is 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-one
PubChem CID3631501
Molecular FormulaC14H15N3OS2
Molecular Weight305.43 g/mol
Exact Mass305.07
IUPAC Name2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-one
SMILESO=C1CCCCC1Sc1nnc(Nc2ccccc2)s1
InChIInChI=1S/C14H15N3OS2/c18-11-8-4-5-9-12(11)19-14-17-16-13(20-14)15-10-6-2-1-3-7-10/h1-3,6-7,12H,4-5,8-9H2,(H,15,16)
InChIKeyHIXVZXNMILREBT-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 ≤ 500305.43
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-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-one?
The IUPAC name of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-one (CID 3631501) is 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-one.
What is the SMILES notation for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-one?
The canonical SMILES for 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-one is O=C1CCCCC1Sc1nnc(Nc2ccccc2)s1.
What is the InChIKey of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-one?
The InChIKey is HIXVZXNMILREBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS2/c18-11-8-4-5-9-12(11)19-14-17-16-13(20-14)15-10-6-2-1-3-7-10/h1-3,6-7,12H,4-5,8-9H2,(H,15,16).
What are the key properties of 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-one?
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-one has a molecular weight of 305.43 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-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]cyclohexan-1-one is sourced from PubChem (CID 3631501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).