1-(thiadiazol-4-yl)propane-2-thione

C5H6N2S2 — CID 163580436

IUPAC1-(thiadiazol-4-yl)propane-2-thione
SMILESCC(=S)Cc1csnn1
InChIInChI=1S/C5H6N2S2/c1-4(8)2-5-3-9-7-6-5/h3H,2H2,1H3
InChIKeyGHCDIXJFDHKSRM-UHFFFAOYSA-N
MW158.25 g/mol
LogP1.47
Rot. Bonds2

About 1-(thiadiazol-4-yl)propane-2-thione

1-(thiadiazol-4-yl)propane-2-thione (PubChem CID 163580436) has the molecular formula C5H6N2S2 and a molecular weight of 158.25 g/mol. Its IUPAC name is 1-(thiadiazol-4-yl)propane-2-thione.

Molecular Properties

Compound Name1-(thiadiazol-4-yl)propane-2-thione
PubChem CID163580436
Molecular FormulaC5H6N2S2
Molecular Weight158.25 g/mol
Exact Mass158.00
IUPAC Name1-(thiadiazol-4-yl)propane-2-thione
SMILESCC(=S)Cc1csnn1
InChIInChI=1S/C5H6N2S2/c1-4(8)2-5-3-9-7-6-5/h3H,2H2,1H3
InChIKeyGHCDIXJFDHKSRM-UHFFFAOYSA-N
XLogP1.47
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.25
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-Propylthiadiazole
CID 12679018
Ethyl thiadiazole
CID 13427198
Thiadiazolylcyclopropane
CID 57002534
4-Nonylthiadiazole
CID 57108156
Isobutylthiadiazole
CID 118148363
4-Butylthiadiazole
CID 19903308
4-(Thiadiazol-4-ylmethyl)thiadiazole
CID 91257574
4-Thioacetyl-1,2,3-thiadiazole
CID 129743940
4-Undecylthiadiazole
CID 146168283
4-Hexylthiadiazole
CID 13427197
3-(1,2,3-Thiadiazol-4-yl)propan-1-amine
CID 21832042
4-Pentylthiadiazole
CID 53984366

Frequently Asked Questions

What is the IUPAC name of 1-(thiadiazol-4-yl)propane-2-thione?
The IUPAC name of 1-(thiadiazol-4-yl)propane-2-thione (CID 163580436) is 1-(thiadiazol-4-yl)propane-2-thione.
What is the SMILES notation for 1-(thiadiazol-4-yl)propane-2-thione?
The canonical SMILES for 1-(thiadiazol-4-yl)propane-2-thione is CC(=S)Cc1csnn1.
What is the InChIKey of 1-(thiadiazol-4-yl)propane-2-thione?
The InChIKey is GHCDIXJFDHKSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2S2/c1-4(8)2-5-3-9-7-6-5/h3H,2H2,1H3.
What are the key properties of 1-(thiadiazol-4-yl)propane-2-thione?
1-(thiadiazol-4-yl)propane-2-thione has a molecular weight of 158.25 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiadiazol-4-yl)propane-2-thione is sourced from PubChem (CID 163580436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).