5-[9-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]heptadecan-9-ylsulfanyl]-3H-1,3,4-thiadiazole-2-thione

C21H36N4S6 — CID 57229271

IUPAC5-[9-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]heptadecan-9-ylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESCCCCCCCCC(CCCCCCCC)(Sc1n[nH]c(=S)s1)Sc1n[nH]c(=S)s1
InChIInChI=1S/C21H36N4S6/c1-3-5-7-9-11-13-15-21(16-14-12-10-8-6-4-2,30-19-24-22-17(26)28-19)31-20-25-23-18(27)29-20/h3-16H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyNMTKUOVKKJIKQM-UHFFFAOYSA-N
MW536.95 g/mol
LogP9.80
Rot. Bonds18

About 5-[9-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]heptadecan-9-ylsulfanyl]-3H-1,3,4-thiadiazole-2-thione

5-[9-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]heptadecan-9-ylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 57229271) has the molecular formula C21H36N4S6 and a molecular weight of 536.95 g/mol. Its IUPAC name is 5-[9-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]heptadecan-9-ylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[9-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]heptadecan-9-ylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID57229271
Molecular FormulaC21H36N4S6
Molecular Weight536.95 g/mol
Exact Mass536.13
IUPAC Name5-[9-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]heptadecan-9-ylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESCCCCCCCCC(CCCCCCCC)(Sc1n[nH]c(=S)s1)Sc1n[nH]c(=S)s1
InChIInChI=1S/C21H36N4S6/c1-3-5-7-9-11-13-15-21(16-14-12-10-8-6-4-2,30-19-24-22-17(26)28-19)31-20-25-23-18(27)29-20/h3-16H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyNMTKUOVKKJIKQM-UHFFFAOYSA-N
XLogP9.80
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.95
LogP ≤ 59.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[9-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]heptadecan-9-ylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[9-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]heptadecan-9-ylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (CID 57229271) is 5-[9-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]heptadecan-9-ylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[9-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]heptadecan-9-ylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[9-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]heptadecan-9-ylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is CCCCCCCCC(CCCCCCCC)(Sc1n[nH]c(=S)s1)Sc1n[nH]c(=S)s1.
What is the InChIKey of 5-[9-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]heptadecan-9-ylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is NMTKUOVKKJIKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4S6/c1-3-5-7-9-11-13-15-21(16-14-12-10-8-6-4-2,30-19-24-22-17(26)28-19)31-20-25-23-18(27)29-20/h3-16H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of 5-[9-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]heptadecan-9-ylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
5-[9-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]heptadecan-9-ylsulfanyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 536.95 g/mol, XLogP of 9.80, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]heptadecan-9-ylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 57229271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).