5-(4-hydroxyphenyl)-3-propyl-1,3,4-thiadiazole-2-thione

C11H12N2OS2 — CID 135971432

IUPAC5-(4-hydroxyphenyl)-3-propyl-1,3,4-thiadiazole-2-thione
SMILESCCCn1nc(-c2ccc(O)cc2)sc1=S
InChIInChI=1S/C11H12N2OS2/c1-2-7-13-11(15)16-10(12-13)8-3-5-9(14)6-4-8/h3-6,14H,2,7H2,1H3
InChIKeyDRUALMIRQVAGRL-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.46
Rot. Bonds3

About 5-(4-hydroxyphenyl)-3-propyl-1,3,4-thiadiazole-2-thione

5-(4-hydroxyphenyl)-3-propyl-1,3,4-thiadiazole-2-thione (PubChem CID 135971432) has the molecular formula C11H12N2OS2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 5-(4-hydroxyphenyl)-3-propyl-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(4-hydroxyphenyl)-3-propyl-1,3,4-thiadiazole-2-thione
PubChem CID135971432
Molecular FormulaC11H12N2OS2
Molecular Weight252.36 g/mol
Exact Mass252.04
IUPAC Name5-(4-hydroxyphenyl)-3-propyl-1,3,4-thiadiazole-2-thione
SMILESCCCn1nc(-c2ccc(O)cc2)sc1=S
InChIInChI=1S/C11H12N2OS2/c1-2-7-13-11(15)16-10(12-13)8-3-5-9(14)6-4-8/h3-6,14H,2,7H2,1H3
InChIKeyDRUALMIRQVAGRL-UHFFFAOYSA-N
XLogP3.46
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[4-Hydroxyphenyl]-1,3,4-thiadiazole-2(3H)-thione
CID 135514777
4-{5-[(Z)-Cyclohexylimino]-4-methyl-4,5-dihydro-[1,3,4]thiadiazol-2-yl}-phenol
CID 135856791
Benzaldehyde, p-hydroxy-, dimethylhydrazone
CID 135509593
5-(3,5-Ditert-butyl-4-hydroxyphenyl)-3-methyl-1,3,4-thiadiazole-2-thione
CID 135525243
Methyl 2-(4-hydroxybenzylidene)hydrazinecarbodithioate
CID 135400532
3-Benzyl-5-(4-hydroxyphenyl)-1,3,4-thiadiazole-2-thione
CID 135971430
methyl N-[(E)-(2-hydroxyphenyl)methylideneamino]-N-methylcarbamodithioate
CID 135545743
(e)-3-((4-Hydroxybenzylidene) amino)-2-thioxothiazolidin-4-one
CID 137120234
4-(3,5-Dimethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)phenol iodide
CID 24195210
4-(5-Methyl-4,5-dihydro-1,3-thiazol-2-yl)phenol;hydrochloride
CID 135539590
4-[(Dimethylhydrazinylidene)methyl]phenol
CID 97202
methyl N-[(2-hydroxyphenyl)methylideneamino]-N-methylcarbamodithioate
CID 287414

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxyphenyl)-3-propyl-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(4-hydroxyphenyl)-3-propyl-1,3,4-thiadiazole-2-thione (CID 135971432) is 5-(4-hydroxyphenyl)-3-propyl-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(4-hydroxyphenyl)-3-propyl-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(4-hydroxyphenyl)-3-propyl-1,3,4-thiadiazole-2-thione is CCCn1nc(-c2ccc(O)cc2)sc1=S.
What is the InChIKey of 5-(4-hydroxyphenyl)-3-propyl-1,3,4-thiadiazole-2-thione?
The InChIKey is DRUALMIRQVAGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS2/c1-2-7-13-11(15)16-10(12-13)8-3-5-9(14)6-4-8/h3-6,14H,2,7H2,1H3.
What are the key properties of 5-(4-hydroxyphenyl)-3-propyl-1,3,4-thiadiazole-2-thione?
5-(4-hydroxyphenyl)-3-propyl-1,3,4-thiadiazole-2-thione has a molecular weight of 252.36 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxyphenyl)-3-propyl-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 135971432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).