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

C13H15N3OS2 — CID 110005154

IUPAC[4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol
SMILESC=CCNc1nnc(SCc2ccc(CO)cc2)s1
InChIInChI=1S/C13H15N3OS2/c1-2-7-14-12-15-16-13(19-12)18-9-11-5-3-10(8-17)4-6-11/h2-6,17H,1,7-9H2,(H,14,15)
InChIKeyDVWCWWCOVFSCKZ-UHFFFAOYSA-N
MW293.42 g/mol
LogP2.92
Rot. Bonds7

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

[4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol (PubChem CID 110005154) has the molecular formula C13H15N3OS2 and a molecular weight of 293.42 g/mol. Its IUPAC name is [4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol
PubChem CID110005154
Molecular FormulaC13H15N3OS2
Molecular Weight293.42 g/mol
Exact Mass293.07
IUPAC Name[4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol
SMILESC=CCNc1nnc(SCc2ccc(CO)cc2)s1
InChIInChI=1S/C13H15N3OS2/c1-2-7-14-12-15-16-13(19-12)18-9-11-5-3-10(8-17)4-6-11/h2-6,17H,1,7-9H2,(H,14,15)
InChIKeyDVWCWWCOVFSCKZ-UHFFFAOYSA-N
XLogP2.92
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.42
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-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol
CID 110005089
1-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol
CID 47117509
N-[(4-fluorophenyl)methyl]-5-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 33274944
5-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 18165695
5-methylsulfanyl-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 83380562
N-[[4-[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]methyl]acetamide
CID 9487503
N-[4-(cyanomethyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8956965
5-(2-phenoxyethylsulfanyl)-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 7797226
1-(2,5-difluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7797556
5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 7797990
N-(furan-2-ylmethyl)-3-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide
CID 55882785
5-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 7797402

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol?
The IUPAC name of [4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol (CID 110005154) is [4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol.
What is the SMILES notation for [4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol?
The canonical SMILES for [4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol is C=CCNc1nnc(SCc2ccc(CO)cc2)s1.
What is the InChIKey of [4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol?
The InChIKey is DVWCWWCOVFSCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS2/c1-2-7-14-12-15-16-13(19-12)18-9-11-5-3-10(8-17)4-6-11/h2-6,17H,1,7-9H2,(H,14,15).
What are the key properties of [4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol?
[4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol has a molecular weight of 293.42 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]methanol is sourced from PubChem (CID 110005154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).