5-[3-(3-chlorophenyl)propylsulfanyl]-3H-1,3,4-thiadiazole-2-thione

C11H11ClN2S3 — CID 139671600

IUPAC5-[3-(3-chlorophenyl)propylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(SCCCc2cccc(Cl)c2)s1
InChIInChI=1S/C11H11ClN2S3/c12-9-5-1-3-8(7-9)4-2-6-16-11-14-13-10(15)17-11/h1,3,5,7H,2,4,6H2,(H,13,15)
InChIKeyQHGBPKXNBNPZBR-UHFFFAOYSA-N
MW302.88 g/mol
LogP4.58
Rot. Bonds5

About 5-[3-(3-chlorophenyl)propylsulfanyl]-3H-1,3,4-thiadiazole-2-thione

5-[3-(3-chlorophenyl)propylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 139671600) has the molecular formula C11H11ClN2S3 and a molecular weight of 302.88 g/mol. Its IUPAC name is 5-[3-(3-chlorophenyl)propylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[3-(3-chlorophenyl)propylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID139671600
Molecular FormulaC11H11ClN2S3
Molecular Weight302.88 g/mol
Exact Mass301.98
IUPAC Name5-[3-(3-chlorophenyl)propylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(SCCCc2cccc(Cl)c2)s1
InChIInChI=1S/C11H11ClN2S3/c12-9-5-1-3-8(7-9)4-2-6-16-11-14-13-10(15)17-11/h1,3,5,7H,2,4,6H2,(H,13,15)
InChIKeyQHGBPKXNBNPZBR-UHFFFAOYSA-N
XLogP4.58
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.88
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(Benzylthio)-1,3,4-thiadiazole-2-thiol
CID 798021
5-((2-Chlorobenzyl)thio)-1,3,4-thiadiazol-2-YL hydrosulfide
CID 716710
5-[(3-Chlorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 975325
Carbamic acid, dimethylaminodithio-, p-chlorobenzyl ester
CID 3033265
(4-Chlorophenyl)methyl carbamodithioate
CID 153855742
5-[(2,6-Dichlorobenzyl)thio]-1,3,4-thiadiazole-2-thiol
CID 2546202
5-{[(4-Chlorophenyl)methyl]sulfanyl}-1,3,4-thiadiazole-2-thiol
CID 888532
5-(3-Chlorobenzylthio)-2-mercapto-1,3,4-thiadiazole
CID 2761374
5-Chloro-2-(3-chlorobenzylthio)-1,3,4-thiadiazole
CID 129825177
S-(3-Chlorophenethyl)Isothiourea Hydrobromide
CID 49866158
(3-chloro-2-fluorophenyl)methyl N'-aminocarbamimidothioate
CID 102863348
(3-chloro-4-fluorophenyl)methyl N'-aminocarbamimidothioate
CID 103041862

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-chlorophenyl)propylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[3-(3-chlorophenyl)propylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (CID 139671600) is 5-[3-(3-chlorophenyl)propylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[3-(3-chlorophenyl)propylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[3-(3-chlorophenyl)propylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is S=c1[nH]nc(SCCCc2cccc(Cl)c2)s1.
What is the InChIKey of 5-[3-(3-chlorophenyl)propylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is QHGBPKXNBNPZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2S3/c12-9-5-1-3-8(7-9)4-2-6-16-11-14-13-10(15)17-11/h1,3,5,7H,2,4,6H2,(H,13,15).
What are the key properties of 5-[3-(3-chlorophenyl)propylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
5-[3-(3-chlorophenyl)propylsulfanyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 302.88 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-chlorophenyl)propylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 139671600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).