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

C5H12N4S — CID 139233727

IUPAC6-propyl-1,2,4,5-tetrazinane-3-thione
SMILESCCCC1NNC(=S)NN1
InChIInChI=1S/C5H12N4S/c1-2-3-4-6-8-5(10)9-7-4/h4,6-7H,2-3H2,1H3,(H2,8,9,10)
InChIKeyAVXUWIRTFVUSDH-UHFFFAOYSA-N
MW160.25 g/mol
LogP-0.40
Rot. Bonds2

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

6-propyl-1,2,4,5-tetrazinane-3-thione (PubChem CID 139233727) has the molecular formula C5H12N4S and a molecular weight of 160.25 g/mol. Its IUPAC name is 6-propyl-1,2,4,5-tetrazinane-3-thione.

Molecular Properties

Compound Name6-propyl-1,2,4,5-tetrazinane-3-thione
PubChem CID139233727
Molecular FormulaC5H12N4S
Molecular Weight160.25 g/mol
Exact Mass160.08
IUPAC Name6-propyl-1,2,4,5-tetrazinane-3-thione
SMILESCCCC1NNC(=S)NN1
InChIInChI=1S/C5H12N4S/c1-2-3-4-6-8-5(10)9-7-4/h4,6-7H,2-3H2,1H3,(H2,8,9,10)
InChIKeyAVXUWIRTFVUSDH-UHFFFAOYSA-N
XLogP-0.40
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.25
LogP ≤ 5-0.40
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

6,6-Dimethyl-1,2,4,5-tetrazinane-3-thione
CID 3430095
Hydrazinecarbothioamide, 2-propyl-
CID 3374478
Butylthiosemicarbazide
CID 23054747
ST51003339
CID 5062205
6-(Propan-2-yl)-1,2,4,5-tetrazinane-3-thione
CID 4639638
6-Butyl-1,2,4,5-tetrazinane-3-thione
CID 139233728
6-Hexyl-1,2,4,5-tetrazinane-3-thione
CID 139233729
ST50077431
CID 959213
1-Amino-3-(pentylamino)thiourea
CID 88160502
Diazinane-3,6-diamine
CID 135257290
1-Amino-3-(propylamino)thiourea
CID 154127857
1-(Butylamino)-3-iminothiourea
CID 157432028

Frequently Asked Questions

What is the IUPAC name of 6-propyl-1,2,4,5-tetrazinane-3-thione?
The IUPAC name of 6-propyl-1,2,4,5-tetrazinane-3-thione (CID 139233727) is 6-propyl-1,2,4,5-tetrazinane-3-thione.
What is the SMILES notation for 6-propyl-1,2,4,5-tetrazinane-3-thione?
The canonical SMILES for 6-propyl-1,2,4,5-tetrazinane-3-thione is CCCC1NNC(=S)NN1.
What is the InChIKey of 6-propyl-1,2,4,5-tetrazinane-3-thione?
The InChIKey is AVXUWIRTFVUSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N4S/c1-2-3-4-6-8-5(10)9-7-4/h4,6-7H,2-3H2,1H3,(H2,8,9,10).
What are the key properties of 6-propyl-1,2,4,5-tetrazinane-3-thione?
6-propyl-1,2,4,5-tetrazinane-3-thione has a molecular weight of 160.25 g/mol, XLogP of -0.40, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propyl-1,2,4,5-tetrazinane-3-thione is sourced from PubChem (CID 139233727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).