5-octadecylsulfanyl-3H-1,3,4-thiadiazole-2-thione

C20H38N2S3 — CID 3828200

IUPAC5-octadecylsulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESCCCCCCCCCCCCCCCCCCSc1n[nH]c(=S)s1
InChIInChI=1S/C20H38N2S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-22-21-19(23)25-20/h2-18H2,1H3,(H,21,23)
InChIKeyAMKPWBCDVMQZQO-UHFFFAOYSA-N
MW402.74 g/mol
LogP8.55
Rot. Bonds18

About 5-octadecylsulfanyl-3H-1,3,4-thiadiazole-2-thione

5-octadecylsulfanyl-3H-1,3,4-thiadiazole-2-thione (PubChem CID 3828200) has the molecular formula C20H38N2S3 and a molecular weight of 402.74 g/mol. Its IUPAC name is 5-octadecylsulfanyl-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-octadecylsulfanyl-3H-1,3,4-thiadiazole-2-thione
PubChem CID3828200
Molecular FormulaC20H38N2S3
Molecular Weight402.74 g/mol
Exact Mass402.22
IUPAC Name5-octadecylsulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESCCCCCCCCCCCCCCCCCCSc1n[nH]c(=S)s1
InChIInChI=1S/C20H38N2S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-22-21-19(23)25-20/h2-18H2,1H3,(H,21,23)
InChIKeyAMKPWBCDVMQZQO-UHFFFAOYSA-N
XLogP8.55
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.74
LogP ≤ 58.55
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-(Hexylthio)-1,3,4-thiadiazole-2-thiol
CID 2736514
5-(Dodecyldithio)-1,3,4-thiadiazole-2(3H)-thione
CID 6452217
5-(Dodecylthio)-1,3,4-thiadiazole-2-thiol
CID 2818227
5-(Octylthio)-1,3,4-thiadiazole-2-thiol
CID 4269502
5-decylsulfanyl-3H-1,3,4-thiadiazole-2-thione
CID 3635873
5-(Hexadecylsulfanyl)-2,3-dihydro-1,3,4-thiadiazole-2-thione
CID 3635446
5-(octyldisulfanyl)-3H-1,3,4-thiadiazole-2-thione
CID 13751855
5-(nonyldisulfanyl)-3H-1,3,4-thiadiazole-2-thione
CID 20591315
5-Heptylthio-1,3,4-thiadiazole-2-thiol
CID 43833465
5-hexan-3-ylsulfanyl-3H-1,3,4-thiadiazole-2-thione
CID 54197766
5-[1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]nonylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 57145398
5-[9-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]heptadecan-9-ylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
CID 57229271

Frequently Asked Questions

What is the IUPAC name of 5-octadecylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-octadecylsulfanyl-3H-1,3,4-thiadiazole-2-thione (CID 3828200) is 5-octadecylsulfanyl-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-octadecylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-octadecylsulfanyl-3H-1,3,4-thiadiazole-2-thione is CCCCCCCCCCCCCCCCCCSc1n[nH]c(=S)s1.
What is the InChIKey of 5-octadecylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is AMKPWBCDVMQZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2S3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-22-21-19(23)25-20/h2-18H2,1H3,(H,21,23).
What are the key properties of 5-octadecylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
5-octadecylsulfanyl-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 402.74 g/mol, XLogP of 8.55, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octadecylsulfanyl-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 3828200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).