6-(3-phenylprop-2-enylamino)-1H-1,3,5-triazine-2,4-dithione

C12H12N4S2 — CID 141389186

IUPAC6-(3-phenylprop-2-enylamino)-1H-1,3,5-triazine-2,4-dithione
SMILESS=c1nc(NCC=Cc2ccccc2)[nH]c(=S)[nH]1
InChIInChI=1S/C12H12N4S2/c17-11-14-10(15-12(18)16-11)13-8-4-7-9-5-2-1-3-6-9/h1-7H,8H2,(H3,13,14,15,16,17,18)
InChIKeyVUQLSKYZCDWBGB-UHFFFAOYSA-N
MW276.39 g/mol
LogP3.32
Rot. Bonds4

About 6-(3-phenylprop-2-enylamino)-1H-1,3,5-triazine-2,4-dithione

6-(3-phenylprop-2-enylamino)-1H-1,3,5-triazine-2,4-dithione (PubChem CID 141389186) has the molecular formula C12H12N4S2 and a molecular weight of 276.39 g/mol. Its IUPAC name is 6-(3-phenylprop-2-enylamino)-1H-1,3,5-triazine-2,4-dithione.

Molecular Properties

Compound Name6-(3-phenylprop-2-enylamino)-1H-1,3,5-triazine-2,4-dithione
PubChem CID141389186
Molecular FormulaC12H12N4S2
Molecular Weight276.39 g/mol
Exact Mass276.05
IUPAC Name6-(3-phenylprop-2-enylamino)-1H-1,3,5-triazine-2,4-dithione
SMILESS=c1nc(NCC=Cc2ccccc2)[nH]c(=S)[nH]1
InChIInChI=1S/C12H12N4S2/c17-11-14-10(15-12(18)16-11)13-8-4-7-9-5-2-1-3-6-9/h1-7H,8H2,(H3,13,14,15,16,17,18)
InChIKeyVUQLSKYZCDWBGB-UHFFFAOYSA-N
XLogP3.32
TPSA56.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.39
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-phenylprop-2-enylamino)-1H-1,3,5-triazine-2,4-dithione?
The IUPAC name of 6-(3-phenylprop-2-enylamino)-1H-1,3,5-triazine-2,4-dithione (CID 141389186) is 6-(3-phenylprop-2-enylamino)-1H-1,3,5-triazine-2,4-dithione.
What is the SMILES notation for 6-(3-phenylprop-2-enylamino)-1H-1,3,5-triazine-2,4-dithione?
The canonical SMILES for 6-(3-phenylprop-2-enylamino)-1H-1,3,5-triazine-2,4-dithione is S=c1nc(NCC=Cc2ccccc2)[nH]c(=S)[nH]1.
What is the InChIKey of 6-(3-phenylprop-2-enylamino)-1H-1,3,5-triazine-2,4-dithione?
The InChIKey is VUQLSKYZCDWBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S2/c17-11-14-10(15-12(18)16-11)13-8-4-7-9-5-2-1-3-6-9/h1-7H,8H2,(H3,13,14,15,16,17,18).
What are the key properties of 6-(3-phenylprop-2-enylamino)-1H-1,3,5-triazine-2,4-dithione?
6-(3-phenylprop-2-enylamino)-1H-1,3,5-triazine-2,4-dithione has a molecular weight of 276.39 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-phenylprop-2-enylamino)-1H-1,3,5-triazine-2,4-dithione is sourced from PubChem (CID 141389186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).