1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]cyclohexan-1-ol

C12H19N3OS2 — CID 47395810

IUPAC1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]cyclohexan-1-ol
SMILESC=CCNc1nnc(SCC2(O)CCCCC2)s1
InChIInChI=1S/C12H19N3OS2/c1-2-8-13-10-14-15-11(18-10)17-9-12(16)6-4-3-5-7-12/h2,16H,1,3-9H2,(H,13,14)
InChIKeyYZTOOSWHWSYXNQ-UHFFFAOYSA-N
MW285.44 g/mol
LogP2.92
Rot. Bonds6

About 1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]cyclohexan-1-ol

1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]cyclohexan-1-ol (PubChem CID 47395810) has the molecular formula C12H19N3OS2 and a molecular weight of 285.44 g/mol. Its IUPAC name is 1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]cyclohexan-1-ol
PubChem CID47395810
Molecular FormulaC12H19N3OS2
Molecular Weight285.44 g/mol
Exact Mass285.10
IUPAC Name1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]cyclohexan-1-ol
SMILESC=CCNc1nnc(SCC2(O)CCCCC2)s1
InChIInChI=1S/C12H19N3OS2/c1-2-8-13-10-14-15-11(18-10)17-9-12(16)6-4-3-5-7-12/h2,16H,1,3-9H2,(H,13,14)
InChIKeyYZTOOSWHWSYXNQ-UHFFFAOYSA-N
XLogP2.92
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-methyl-1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]cyclohexan-1-ol
CID 111476213
5-methylsulfanyl-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 83380562
N-(1-adamantyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7798116
[4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol
CID 110005154
5-[[(2R)-oxan-2-yl]methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 51923364
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7797486
1-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol
CID 47117509
1-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 35357650
(2S)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7797762
2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 42897337
4-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 7798307
1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7798402

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]cyclohexan-1-ol?
The IUPAC name of 1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]cyclohexan-1-ol (CID 47395810) is 1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]cyclohexan-1-ol?
The canonical SMILES for 1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]cyclohexan-1-ol is C=CCNc1nnc(SCC2(O)CCCCC2)s1.
What is the InChIKey of 1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]cyclohexan-1-ol?
The InChIKey is YZTOOSWHWSYXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS2/c1-2-8-13-10-14-15-11(18-10)17-9-12(16)6-4-3-5-7-12/h2,16H,1,3-9H2,(H,13,14).
What are the key properties of 1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]cyclohexan-1-ol?
1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]cyclohexan-1-ol has a molecular weight of 285.44 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]cyclohexan-1-ol is sourced from PubChem (CID 47395810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).