6-methyl-1,2,4,5-tetrazinane-3-thione

C3H8N4S — CID 5062205

IUPAC6-methyl-1,2,4,5-tetrazinane-3-thione
SMILESCC1NNC(=S)NN1
InChIInChI=1S/C3H8N4S/c1-2-4-6-3(8)7-5-2/h2,4-5H,1H3,(H2,6,7,8)
InChIKeyBYIXAEICDPEBOP-UHFFFAOYSA-N
MW132.19 g/mol
LogP-1.18
Rot. Bonds

About 6-methyl-1,2,4,5-tetrazinane-3-thione

6-methyl-1,2,4,5-tetrazinane-3-thione (PubChem CID 5062205) has the molecular formula C3H8N4S and a molecular weight of 132.19 g/mol. Its IUPAC name is 6-methyl-1,2,4,5-tetrazinane-3-thione.

Molecular Properties

Compound Name6-methyl-1,2,4,5-tetrazinane-3-thione
PubChem CID5062205
Molecular FormulaC3H8N4S
Molecular Weight132.19 g/mol
Exact Mass132.05
IUPAC Name6-methyl-1,2,4,5-tetrazinane-3-thione
SMILESCC1NNC(=S)NN1
InChIInChI=1S/C3H8N4S/c1-2-4-6-3(8)7-5-2/h2,4-5H,1H3,(H2,6,7,8)
InChIKeyBYIXAEICDPEBOP-UHFFFAOYSA-N
XLogP-1.18
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.19
LogP ≤ 5-1.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_F(6)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3,6-Dimethyl-1,2,4,5-tetrazinane
CID 53487952
2-Ethylhydrazinecarbothioamide
CID 22105028
6-(Propan-2-yl)-1,2,4,5-tetrazinane-3-thione
CID 4639638
6-Propyl-1,2,4,5-tetrazinane-3-thione
CID 139233727
6-Butyl-1,2,4,5-tetrazinane-3-thione
CID 139233728
(2-Aminoethylamino)thiourea
CID 88830737
3-Methyl-1,2,4,5-tetrazinane
CID 140509689
1-Amino-3-(propylamino)thiourea
CID 154127857
1-Amino-3-(ethylamino)thiourea
CID 154152356
1-[Ethyl(methylamino)amino]-3-(methylamino)thiourea
CID 154429208
6-Methylpentazinane
CID 161672569
1,3-Bis(ethylamino)thiourea
CID 174665728

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1,2,4,5-tetrazinane-3-thione?
The IUPAC name of 6-methyl-1,2,4,5-tetrazinane-3-thione (CID 5062205) is 6-methyl-1,2,4,5-tetrazinane-3-thione.
What is the SMILES notation for 6-methyl-1,2,4,5-tetrazinane-3-thione?
The canonical SMILES for 6-methyl-1,2,4,5-tetrazinane-3-thione is CC1NNC(=S)NN1.
What is the InChIKey of 6-methyl-1,2,4,5-tetrazinane-3-thione?
The InChIKey is BYIXAEICDPEBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8N4S/c1-2-4-6-3(8)7-5-2/h2,4-5H,1H3,(H2,6,7,8).
What are the key properties of 6-methyl-1,2,4,5-tetrazinane-3-thione?
6-methyl-1,2,4,5-tetrazinane-3-thione has a molecular weight of 132.19 g/mol, XLogP of -1.18, 0 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1,2,4,5-tetrazinane-3-thione is sourced from PubChem (CID 5062205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).