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

C13H21N3OS2 — CID 111476213

IUPAC4-methyl-1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]cyclohexan-1-ol
SMILESC=CCNc1nnc(SCC2(O)CCC(C)CC2)s1
InChIInChI=1S/C13H21N3OS2/c1-3-8-14-11-15-16-12(19-11)18-9-13(17)6-4-10(2)5-7-13/h3,10,17H,1,4-9H2,2H3,(H,14,15)
InChIKeyVACJMFCRKRSBOE-UHFFFAOYSA-N
MW299.47 g/mol
LogP3.17
Rot. Bonds6

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

4-methyl-1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]cyclohexan-1-ol (PubChem CID 111476213) has the molecular formula C13H21N3OS2 and a molecular weight of 299.47 g/mol. Its IUPAC name is 4-methyl-1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-methyl-1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]cyclohexan-1-ol
PubChem CID111476213
Molecular FormulaC13H21N3OS2
Molecular Weight299.47 g/mol
Exact Mass299.11
IUPAC Name4-methyl-1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]cyclohexan-1-ol
SMILESC=CCNc1nnc(SCC2(O)CCC(C)CC2)s1
InChIInChI=1S/C13H21N3OS2/c1-3-8-14-11-15-16-12(19-11)18-9-13(17)6-4-10(2)5-7-13/h3,10,17H,1,4-9H2,2H3,(H,14,15)
InChIKeyVACJMFCRKRSBOE-UHFFFAOYSA-N
XLogP3.17
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.47
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]cyclohexan-1-ol?
The IUPAC name of 4-methyl-1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]cyclohexan-1-ol (CID 111476213) is 4-methyl-1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]cyclohexan-1-ol.
What is the SMILES notation for 4-methyl-1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]cyclohexan-1-ol?
The canonical SMILES for 4-methyl-1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]cyclohexan-1-ol is C=CCNc1nnc(SCC2(O)CCC(C)CC2)s1.
What is the InChIKey of 4-methyl-1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]cyclohexan-1-ol?
The InChIKey is VACJMFCRKRSBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS2/c1-3-8-14-11-15-16-12(19-11)18-9-13(17)6-4-10(2)5-7-13/h3,10,17H,1,4-9H2,2H3,(H,14,15).
What are the key properties of 4-methyl-1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]cyclohexan-1-ol?
4-methyl-1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]cyclohexan-1-ol has a molecular weight of 299.47 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]cyclohexan-1-ol is sourced from PubChem (CID 111476213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).