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

C14H23N3OS2 — CID 3574360

IUPAC1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CSc1nnc(NC2CCCCC2)s1
InChIInChI=1S/C14H23N3OS2/c1-14(2,3)11(18)9-19-13-17-16-12(20-13)15-10-7-5-4-6-8-10/h10H,4-9H2,1-3H3,(H,15,16)
InChIKeyZPHWNILATAKCQL-UHFFFAOYSA-N
MW313.49 g/mol
LogP3.99
Rot. Bonds5

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

1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one (PubChem CID 3574360) has the molecular formula C14H23N3OS2 and a molecular weight of 313.49 g/mol. Its IUPAC name is 1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
PubChem CID3574360
Molecular FormulaC14H23N3OS2
Molecular Weight313.49 g/mol
Exact Mass313.13
IUPAC Name1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CSc1nnc(NC2CCCCC2)s1
InChIInChI=1S/C14H23N3OS2/c1-14(2,3)11(18)9-19-13-17-16-12(20-13)15-10-7-5-4-6-8-10/h10H,4-9H2,1-3H3,(H,15,16)
InChIKeyZPHWNILATAKCQL-UHFFFAOYSA-N
XLogP3.99
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 53.99
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]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one (CID 3574360) is 1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)CSc1nnc(NC2CCCCC2)s1.
What is the InChIKey of 1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one?
The InChIKey is ZPHWNILATAKCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS2/c1-14(2,3)11(18)9-19-13-17-16-12(20-13)15-10-7-5-4-6-8-10/h10H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one?
1-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,3-dimethylbutan-2-one has a molecular weight of 313.49 g/mol, XLogP of 3.99, 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]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 3574360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).