5-methyl-1-prop-2-enyl-1,3,5-triazinan-5-ium-2-thione

C7H14N3S+ — CID 7275533

IUPAC5-methyl-1-prop-2-enyl-1,3,5-triazinan-5-ium-2-thione
SMILESC=CCN1C[NH+](C)CNC1=S
InChIInChI=1S/C7H13N3S/c1-3-4-10-6-9(2)5-8-7(10)11/h3H,1,4-6H2,2H3,(H,8,11)/p+1
InChIKeyVTURBCGKMIWRLS-UHFFFAOYSA-O
MW172.28 g/mol
LogP-1.21
Rot. Bonds2

About 5-methyl-1-prop-2-enyl-1,3,5-triazinan-5-ium-2-thione

5-methyl-1-prop-2-enyl-1,3,5-triazinan-5-ium-2-thione (PubChem CID 7275533) has the molecular formula C7H14N3S+ and a molecular weight of 172.28 g/mol. Its IUPAC name is 5-methyl-1-prop-2-enyl-1,3,5-triazinan-5-ium-2-thione.

Molecular Properties

Compound Name5-methyl-1-prop-2-enyl-1,3,5-triazinan-5-ium-2-thione
PubChem CID7275533
Molecular FormulaC7H14N3S+
Molecular Weight172.28 g/mol
Exact Mass172.09
IUPAC Name5-methyl-1-prop-2-enyl-1,3,5-triazinan-5-ium-2-thione
SMILESC=CCN1C[NH+](C)CNC1=S
InChIInChI=1S/C7H13N3S/c1-3-4-10-6-9(2)5-8-7(10)11/h3H,1,4-6H2,2H3,(H,8,11)/p+1
InChIKeyVTURBCGKMIWRLS-UHFFFAOYSA-O
XLogP-1.21
TPSA19.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.28
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Thiourea, N,N'-di-2-propen-1-yl-
CID 3034186
N-Allyl-N'-ethylthiourea
CID 3034598
Thiourea, N-methyl-N'-2-propenyl-
CID 5103177
N-Allyl-N'-propylthiourea
CID 15787912
3-Methyl-1,1-bis(prop-2-enyl)thiourea
CID 4127837
5-Tert-butyl-1-(prop-2-en-1-yl)-1,3,5-triazinane-2-thione
CID 3765699
Methyl(1h,4h)-pyrimidine-2-thiol
CID 129705090
N-(Prop-2-en-1-yl)-2-sulfanylidenetetrahydropyrimidine-1(2H)-carbothioamide
CID 21859664
5-allyl-3,4,5,6-tetrahydro-s-triazin-2(1H)-thione
CID 3481912
1,3-Dimethyl-1-prop-2-enylthiourea
CID 13360325
1,1-Dimethyl-3-prop-2-enylthiourea
CID 13360328
N-Methyl-N-prop-2-en-1-ylthiourea
CID 21570611

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-prop-2-enyl-1,3,5-triazinan-5-ium-2-thione?
The IUPAC name of 5-methyl-1-prop-2-enyl-1,3,5-triazinan-5-ium-2-thione (CID 7275533) is 5-methyl-1-prop-2-enyl-1,3,5-triazinan-5-ium-2-thione.
What is the SMILES notation for 5-methyl-1-prop-2-enyl-1,3,5-triazinan-5-ium-2-thione?
The canonical SMILES for 5-methyl-1-prop-2-enyl-1,3,5-triazinan-5-ium-2-thione is C=CCN1C[NH+](C)CNC1=S.
What is the InChIKey of 5-methyl-1-prop-2-enyl-1,3,5-triazinan-5-ium-2-thione?
The InChIKey is VTURBCGKMIWRLS-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H13N3S/c1-3-4-10-6-9(2)5-8-7(10)11/h3H,1,4-6H2,2H3,(H,8,11)/p+1.
What are the key properties of 5-methyl-1-prop-2-enyl-1,3,5-triazinan-5-ium-2-thione?
5-methyl-1-prop-2-enyl-1,3,5-triazinan-5-ium-2-thione has a molecular weight of 172.28 g/mol, XLogP of -1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-prop-2-enyl-1,3,5-triazinan-5-ium-2-thione is sourced from PubChem (CID 7275533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).