2,6-bis(prop-2-enylamino)-1H-1,3,5-triazine-4-thione

C9H13N5S — CID 3032480

IUPAC2,6-bis(prop-2-enylamino)-1H-1,3,5-triazine-4-thione
SMILESC=CCNc1nc(=S)nc(NCC=C)[nH]1
InChIInChI=1S/C9H13N5S/c1-3-5-10-7-12-8(11-6-4-2)14-9(15)13-7/h3-4H,1-2,5-6H2,(H3,10,11,12,13,14,15)
InChIKeyPGZBQVDAONZCLW-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.73
Rot. Bonds6

About 2,6-bis(prop-2-enylamino)-1H-1,3,5-triazine-4-thione

2,6-bis(prop-2-enylamino)-1H-1,3,5-triazine-4-thione (PubChem CID 3032480) has the molecular formula C9H13N5S and a molecular weight of 223.30 g/mol. Its IUPAC name is 2,6-bis(prop-2-enylamino)-1H-1,3,5-triazine-4-thione.

Molecular Properties

Compound Name2,6-bis(prop-2-enylamino)-1H-1,3,5-triazine-4-thione
PubChem CID3032480
Molecular FormulaC9H13N5S
Molecular Weight223.30 g/mol
Exact Mass223.09
IUPAC Name2,6-bis(prop-2-enylamino)-1H-1,3,5-triazine-4-thione
SMILESC=CCNc1nc(=S)nc(NCC=C)[nH]1
InChIInChI=1S/C9H13N5S/c1-3-5-10-7-12-8(11-6-4-2)14-9(15)13-7/h3-4H,1-2,5-6H2,(H3,10,11,12,13,14,15)
InChIKeyPGZBQVDAONZCLW-UHFFFAOYSA-N
XLogP1.73
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(prop-2-enylamino)-1H-1,3,5-triazine-4-thione?
The IUPAC name of 2,6-bis(prop-2-enylamino)-1H-1,3,5-triazine-4-thione (CID 3032480) is 2,6-bis(prop-2-enylamino)-1H-1,3,5-triazine-4-thione.
What is the SMILES notation for 2,6-bis(prop-2-enylamino)-1H-1,3,5-triazine-4-thione?
The canonical SMILES for 2,6-bis(prop-2-enylamino)-1H-1,3,5-triazine-4-thione is C=CCNc1nc(=S)nc(NCC=C)[nH]1.
What is the InChIKey of 2,6-bis(prop-2-enylamino)-1H-1,3,5-triazine-4-thione?
The InChIKey is PGZBQVDAONZCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5S/c1-3-5-10-7-12-8(11-6-4-2)14-9(15)13-7/h3-4H,1-2,5-6H2,(H3,10,11,12,13,14,15).
What are the key properties of 2,6-bis(prop-2-enylamino)-1H-1,3,5-triazine-4-thione?
2,6-bis(prop-2-enylamino)-1H-1,3,5-triazine-4-thione has a molecular weight of 223.30 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(prop-2-enylamino)-1H-1,3,5-triazine-4-thione is sourced from PubChem (CID 3032480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).