2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one

C16H19N3OS2 — CID 5202827

IUPAC2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one
SMILESCc1cccc(C)c1Nc1nnc(SC2CCCCC2=O)s1
InChIInChI=1S/C16H19N3OS2/c1-10-6-5-7-11(2)14(10)17-15-18-19-16(22-15)21-13-9-4-3-8-12(13)20/h5-7,13H,3-4,8-9H2,1-2H3,(H,17,18)
InChIKeyVOAAGGPFFMCOGC-UHFFFAOYSA-N
MW333.48 g/mol
LogP4.50
Rot. Bonds4

About 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one

2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one (PubChem CID 5202827) has the molecular formula C16H19N3OS2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one
PubChem CID5202827
Molecular FormulaC16H19N3OS2
Molecular Weight333.48 g/mol
Exact Mass333.10
IUPAC Name2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one
SMILESCc1cccc(C)c1Nc1nnc(SC2CCCCC2=O)s1
InChIInChI=1S/C16H19N3OS2/c1-10-6-5-7-11(2)14(10)17-15-18-19-16(22-15)21-13-9-4-3-8-12(13)20/h5-7,13H,3-4,8-9H2,1-2H3,(H,17,18)
InChIKeyVOAAGGPFFMCOGC-UHFFFAOYSA-N
XLogP4.50
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclopentan-1-one
CID 2678219
(2S)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 7863223
(2S)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 9220846
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cycloheptan-1-one
CID 43055107
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 5166430
(2S)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 30931935
(2S)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclopentan-1-one
CID 2678672
(3R)-3-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
CID 42009220
3-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
CID 51306830
2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 2385843
N-cyclopentyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 3496244
2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2107085

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one?
The IUPAC name of 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one (CID 5202827) is 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one.
What is the SMILES notation for 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one?
The canonical SMILES for 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one is Cc1cccc(C)c1Nc1nnc(SC2CCCCC2=O)s1.
What is the InChIKey of 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one?
The InChIKey is VOAAGGPFFMCOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS2/c1-10-6-5-7-11(2)14(10)17-15-18-19-16(22-15)21-13-9-4-3-8-12(13)20/h5-7,13H,3-4,8-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one?
2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one has a molecular weight of 333.48 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one is sourced from PubChem (CID 5202827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).