5-tert-butyl-1-prop-2-enyl-1,3,5-triazinan-5-ium-2-thione

C10H20N3S+ — CID 7275534

IUPAC5-tert-butyl-1-prop-2-enyl-1,3,5-triazinan-5-ium-2-thione
SMILESC=CCN1C[NH+](C(C)(C)C)CNC1=S
InChIInChI=1S/C10H19N3S/c1-5-6-12-8-13(10(2,3)4)7-11-9(12)14/h5H,1,6-8H2,2-4H3,(H,11,14)/p+1
InChIKeySGPQDZXHPQSWLS-UHFFFAOYSA-O
MW214.36 g/mol
LogP-0.04
Rot. Bonds2

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

5-tert-butyl-1-prop-2-enyl-1,3,5-triazinan-5-ium-2-thione (PubChem CID 7275534) has the molecular formula C10H20N3S+ and a molecular weight of 214.36 g/mol. Its IUPAC name is 5-tert-butyl-1-prop-2-enyl-1,3,5-triazinan-5-ium-2-thione.

Molecular Properties

Compound Name5-tert-butyl-1-prop-2-enyl-1,3,5-triazinan-5-ium-2-thione
PubChem CID7275534
Molecular FormulaC10H20N3S+
Molecular Weight214.36 g/mol
Exact Mass214.14
IUPAC Name5-tert-butyl-1-prop-2-enyl-1,3,5-triazinan-5-ium-2-thione
SMILESC=CCN1C[NH+](C(C)(C)C)CNC1=S
InChIInChI=1S/C10H19N3S/c1-5-6-12-8-13(10(2,3)4)7-11-9(12)14/h5H,1,6-8H2,2-4H3,(H,11,14)/p+1
InChIKeySGPQDZXHPQSWLS-UHFFFAOYSA-O
XLogP-0.04
TPSA19.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.36
LogP ≤ 5-0.04
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-diethyl-N'-2-propen-1-yl-
CID 1810520
(Diprop-2-enylamino)(ethylamino)methane-1-thione
CID 4110144
5-Tert-butyl-1-(prop-2-en-1-yl)-1,3,5-triazinane-2-thione
CID 3765699
1-Allyl-3-(tert-butyl)thiourea
CID 17385779
1-tert-butyl-3-[(E)-4-(tert-butylcarbamothioylamino)but-2-enyl]thiourea
CID 102211311
5-allyl-3,4,5,6-tetrahydro-s-triazin-2(1H)-thione
CID 3481912
5-Ethyl-1-prop-2-enyl-1,3,5-triazinane-2-thione
CID 22758603
1,3-Diethyl-1-prop-2-enylthiourea
CID 54381277
1-Piperazinecarbothioamide, 4-ethyl-N-2-propenyl-
CID 3191983
5-Methyl-1-(prop-2-en-1-yl)-1,3,5-triazinane-2-thione
CID 3710735
4-ethyl-N-prop-2-enylpiperazin-4-ium-1-carbothioamide
CID 7130330
5-Methyl-1-prop-2-enyl-1,3,5-triazinan-5-ium-2-thione
CID 7275533

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-prop-2-enyl-1,3,5-triazinan-5-ium-2-thione?
The IUPAC name of 5-tert-butyl-1-prop-2-enyl-1,3,5-triazinan-5-ium-2-thione (CID 7275534) is 5-tert-butyl-1-prop-2-enyl-1,3,5-triazinan-5-ium-2-thione.
What is the SMILES notation for 5-tert-butyl-1-prop-2-enyl-1,3,5-triazinan-5-ium-2-thione?
The canonical SMILES for 5-tert-butyl-1-prop-2-enyl-1,3,5-triazinan-5-ium-2-thione is C=CCN1C[NH+](C(C)(C)C)CNC1=S.
What is the InChIKey of 5-tert-butyl-1-prop-2-enyl-1,3,5-triazinan-5-ium-2-thione?
The InChIKey is SGPQDZXHPQSWLS-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H19N3S/c1-5-6-12-8-13(10(2,3)4)7-11-9(12)14/h5H,1,6-8H2,2-4H3,(H,11,14)/p+1.
What are the key properties of 5-tert-butyl-1-prop-2-enyl-1,3,5-triazinan-5-ium-2-thione?
5-tert-butyl-1-prop-2-enyl-1,3,5-triazinan-5-ium-2-thione has a molecular weight of 214.36 g/mol, XLogP of -0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-prop-2-enyl-1,3,5-triazinan-5-ium-2-thione is sourced from PubChem (CID 7275534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).