2-amino-2-[4-(hexylamino)-6-(propylamino)-1,3,5-triazin-2-yl]ethanethiol

C14H28N6S — CID 173165691

IUPAC2-amino-2-[4-(hexylamino)-6-(propylamino)-1,3,5-triazin-2-yl]ethanethiol
SMILESCCCCCCNc1nc(NCCC)nc(C(N)CS)n1
InChIInChI=1S/C14H28N6S/c1-3-5-6-7-9-17-14-19-12(11(15)10-21)18-13(20-14)16-8-4-2/h11,21H,3-10,15H2,1-2H3,(H2,16,17,18,19,20)
InChIKeyUTVOYUPKVYXBTH-UHFFFAOYSA-N
MW312.49 g/mol
LogP2.62
Rot. Bonds11

About 2-amino-2-[4-(hexylamino)-6-(propylamino)-1,3,5-triazin-2-yl]ethanethiol

2-amino-2-[4-(hexylamino)-6-(propylamino)-1,3,5-triazin-2-yl]ethanethiol (PubChem CID 173165691) has the molecular formula C14H28N6S and a molecular weight of 312.49 g/mol. Its IUPAC name is 2-amino-2-[4-(hexylamino)-6-(propylamino)-1,3,5-triazin-2-yl]ethanethiol.

Molecular Properties

Compound Name2-amino-2-[4-(hexylamino)-6-(propylamino)-1,3,5-triazin-2-yl]ethanethiol
PubChem CID173165691
Molecular FormulaC14H28N6S
Molecular Weight312.49 g/mol
Exact Mass312.21
IUPAC Name2-amino-2-[4-(hexylamino)-6-(propylamino)-1,3,5-triazin-2-yl]ethanethiol
SMILESCCCCCCNc1nc(NCCC)nc(C(N)CS)n1
InChIInChI=1S/C14H28N6S/c1-3-5-6-7-9-17-14-19-12(11(15)10-21)18-13(20-14)16-8-4-2/h11,21H,3-10,15H2,1-2H3,(H2,16,17,18,19,20)
InChIKeyUTVOYUPKVYXBTH-UHFFFAOYSA-N
XLogP2.62
TPSA88.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.49
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-N,4-N-didecyl-1,3,5-triazine-2,4,6-triamine
CID 68586329
[[4-(hydroxymethylamino)-6-(octadecylamino)-1,3,5-triazin-2-yl]amino]methanol
CID 158284929
2-N,4-N-bis(2-aminoethyl)-6-N-butyl-1,3,5-triazine-2,4,6-triamine
CID 118119736
6-chloro-4-N-methyl-2-N-octyl-1,3,5-triazine-2,4-diamine
CID 113336801
4,6-bis(hexylsulfanyl)-N-pentyl-1,3,5-triazin-2-amine
CID 19935568
dilithium;4-[[4-(pentylamino)-6-(3-sulfonatobutylamino)-1,3,5-triazin-2-yl]amino]butane-2-sulfonate
CID 23568076
6-chloro-2-N-(7-methyloctyl)-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 107818966
4-chloro-6-[2-[4-chloro-6-(pentylamino)-1,3,5-triazin-2-yl]hydrazinyl]-N-pentyl-1,3,5-triazin-2-amine
CID 134109285
2-N,4-N,6-N-tris[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine
CID 58841533
4,6-dichloro-2-N-pentylpyrimidine-2,5-diamine
CID 87963058
5-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol
CID 107324197
2-N,4-N,6-N-tris[3-(2-octyldodecoxy)propyl]-1,3,5-triazine-2,4,6-triamine
CID 58841536

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[4-(hexylamino)-6-(propylamino)-1,3,5-triazin-2-yl]ethanethiol?
The IUPAC name of 2-amino-2-[4-(hexylamino)-6-(propylamino)-1,3,5-triazin-2-yl]ethanethiol (CID 173165691) is 2-amino-2-[4-(hexylamino)-6-(propylamino)-1,3,5-triazin-2-yl]ethanethiol.
What is the SMILES notation for 2-amino-2-[4-(hexylamino)-6-(propylamino)-1,3,5-triazin-2-yl]ethanethiol?
The canonical SMILES for 2-amino-2-[4-(hexylamino)-6-(propylamino)-1,3,5-triazin-2-yl]ethanethiol is CCCCCCNc1nc(NCCC)nc(C(N)CS)n1.
What is the InChIKey of 2-amino-2-[4-(hexylamino)-6-(propylamino)-1,3,5-triazin-2-yl]ethanethiol?
The InChIKey is UTVOYUPKVYXBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N6S/c1-3-5-6-7-9-17-14-19-12(11(15)10-21)18-13(20-14)16-8-4-2/h11,21H,3-10,15H2,1-2H3,(H2,16,17,18,19,20).
What are the key properties of 2-amino-2-[4-(hexylamino)-6-(propylamino)-1,3,5-triazin-2-yl]ethanethiol?
2-amino-2-[4-(hexylamino)-6-(propylamino)-1,3,5-triazin-2-yl]ethanethiol has a molecular weight of 312.49 g/mol, XLogP of 2.62, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[4-(hexylamino)-6-(propylamino)-1,3,5-triazin-2-yl]ethanethiol is sourced from PubChem (CID 173165691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).