[4-(diethylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl] thiocyanate

C11H16N6S — CID 110189313

IUPAC[4-(diethylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl] thiocyanate
SMILESC=CCNc1nc(SC#N)nc(N(CC)CC)n1
InChIInChI=1S/C11H16N6S/c1-4-7-13-9-14-10(17(5-2)6-3)16-11(15-9)18-8-12/h4H,1,5-7H2,2-3H3,(H,13,14,15,16)
InChIKeyNFUJVBVGPBGHEF-UHFFFAOYSA-N
MW264.36 g/mol
LogP1.89
Rot. Bonds7

About [4-(diethylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl] thiocyanate

[4-(diethylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl] thiocyanate (PubChem CID 110189313) has the molecular formula C11H16N6S and a molecular weight of 264.36 g/mol. Its IUPAC name is [4-(diethylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl] thiocyanate.

Molecular Properties

Compound Name[4-(diethylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl] thiocyanate
PubChem CID110189313
Molecular FormulaC11H16N6S
Molecular Weight264.36 g/mol
Exact Mass264.12
IUPAC Name[4-(diethylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl] thiocyanate
SMILESC=CCNc1nc(SC#N)nc(N(CC)CC)n1
InChIInChI=1S/C11H16N6S/c1-4-7-13-9-14-10(17(5-2)6-3)16-11(15-9)18-8-12/h4H,1,5-7H2,2-3H3,(H,13,14,15,16)
InChIKeyNFUJVBVGPBGHEF-UHFFFAOYSA-N
XLogP1.89
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-[[4-(diethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]trisulfanyl]-2-N,2-N,4-N-triethyl-1,3,5-triazine-2,4-diamine
CID 54292707
4,6-bis(methylsulfanyl)-N-prop-2-enyl-1,3,5-triazin-2-amine
CID 70472682
2-N,2-N-diethyl-6-methyl-4-N-prop-2-enylpyrimidine-2,4-diamine
CID 112907755
6-butylsulfanyl-2-N,2-N-diethyl-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 80884317
6-[6-[[4-(diethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]disulfanyl]hexyldisulfanyl]-2-N,2-N,4-N-triethyl-1,3,5-triazine-2,4-diamine
CID 110191274
2-N,2-N,4-N-triethyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,5-triazine-2,4-diamine
CID 80873629
6-chloro-2-N,2-N-dimethyl-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
CID 3132066
3-N,6-N-bis(prop-2-enyl)-1,2,4,5-tetrazine-3,6-diamine
CID 535108
2-N,2-N,4-N-triethyl-6-pyridin-4-ylsulfanyl-1,3,5-triazine-2,4-diamine
CID 80888456
2-N-ethyl-2-N-[3-[ethyl(3-phenylprop-2-enyl)amino]propyl]-4-N,6-N-bis(prop-2-enyl)-1,3,5-triazine-2,4,6-triamine
CID 57158481
6-[[4-(dipropylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]tetrasulfanyl]-4-N-ethyl-2-N,2-N-dipropyl-1,3,5-triazine-2,4-diamine
CID 19816358
2-N,2-N,4-N-triethyl-6-pyrazin-2-ylsulfanyl-1,3,5-triazine-2,4-diamine
CID 80887509

Frequently Asked Questions

What is the IUPAC name of [4-(diethylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl] thiocyanate?
The IUPAC name of [4-(diethylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl] thiocyanate (CID 110189313) is [4-(diethylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl] thiocyanate.
What is the SMILES notation for [4-(diethylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl] thiocyanate?
The canonical SMILES for [4-(diethylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl] thiocyanate is C=CCNc1nc(SC#N)nc(N(CC)CC)n1.
What is the InChIKey of [4-(diethylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl] thiocyanate?
The InChIKey is NFUJVBVGPBGHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6S/c1-4-7-13-9-14-10(17(5-2)6-3)16-11(15-9)18-8-12/h4H,1,5-7H2,2-3H3,(H,13,14,15,16).
What are the key properties of [4-(diethylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl] thiocyanate?
[4-(diethylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl] thiocyanate has a molecular weight of 264.36 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diethylamino)-6-(prop-2-enylamino)-1,3,5-triazin-2-yl] thiocyanate is sourced from PubChem (CID 110189313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).