4-butylsulfanyl-6-[(3-chloropentylamino)methyl]-1,3,5-triazin-2-amine

C13H24ClN5S — CID 141054011

IUPAC4-butylsulfanyl-6-[(3-chloropentylamino)methyl]-1,3,5-triazin-2-amine
SMILESCCCCSc1nc(N)nc(CNCCC(Cl)CC)n1
InChIInChI=1S/C13H24ClN5S/c1-3-5-8-20-13-18-11(17-12(15)19-13)9-16-7-6-10(14)4-2/h10,16H,3-9H2,1-2H3,(H2,15,17,18,19)
InChIKeyREDIDOGLQDIJHS-UHFFFAOYSA-N
MW317.89 g/mol
LogP2.84
Rot. Bonds10

About 4-butylsulfanyl-6-[(3-chloropentylamino)methyl]-1,3,5-triazin-2-amine

4-butylsulfanyl-6-[(3-chloropentylamino)methyl]-1,3,5-triazin-2-amine (PubChem CID 141054011) has the molecular formula C13H24ClN5S and a molecular weight of 317.89 g/mol. Its IUPAC name is 4-butylsulfanyl-6-[(3-chloropentylamino)methyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-butylsulfanyl-6-[(3-chloropentylamino)methyl]-1,3,5-triazin-2-amine
PubChem CID141054011
Molecular FormulaC13H24ClN5S
Molecular Weight317.89 g/mol
Exact Mass317.14
IUPAC Name4-butylsulfanyl-6-[(3-chloropentylamino)methyl]-1,3,5-triazin-2-amine
SMILESCCCCSc1nc(N)nc(CNCCC(Cl)CC)n1
InChIInChI=1S/C13H24ClN5S/c1-3-5-8-20-13-18-11(17-12(15)19-13)9-16-7-6-10(14)4-2/h10,16H,3-9H2,1-2H3,(H2,15,17,18,19)
InChIKeyREDIDOGLQDIJHS-UHFFFAOYSA-N
XLogP2.84
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.89
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butylsulfanyl-6-[(3-chloropentylamino)methyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-butylsulfanyl-6-[(3-chloropentylamino)methyl]-1,3,5-triazin-2-amine (CID 141054011) is 4-butylsulfanyl-6-[(3-chloropentylamino)methyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-butylsulfanyl-6-[(3-chloropentylamino)methyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-butylsulfanyl-6-[(3-chloropentylamino)methyl]-1,3,5-triazin-2-amine is CCCCSc1nc(N)nc(CNCCC(Cl)CC)n1.
What is the InChIKey of 4-butylsulfanyl-6-[(3-chloropentylamino)methyl]-1,3,5-triazin-2-amine?
The InChIKey is REDIDOGLQDIJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClN5S/c1-3-5-8-20-13-18-11(17-12(15)19-13)9-16-7-6-10(14)4-2/h10,16H,3-9H2,1-2H3,(H2,15,17,18,19).
What are the key properties of 4-butylsulfanyl-6-[(3-chloropentylamino)methyl]-1,3,5-triazin-2-amine?
4-butylsulfanyl-6-[(3-chloropentylamino)methyl]-1,3,5-triazin-2-amine has a molecular weight of 317.89 g/mol, XLogP of 2.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-6-[(3-chloropentylamino)methyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 141054011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).