6-butylsulfanyl-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine;hydrochloride

C11H22ClN5S — CID 54607090

IUPAC6-butylsulfanyl-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCCCCSc1nc(NCC)nc(NCC)n1.Cl
InChIInChI=1S/C11H21N5S.ClH/c1-4-7-8-17-11-15-9(12-5-2)14-10(16-11)13-6-3;/h4-8H2,1-3H3,(H2,12,13,14,15,16);1H
InChIKeyKSMHOMLINVUYFN-UHFFFAOYSA-N
MW291.85 g/mol
LogP3.05
Rot. Bonds8

About 6-butylsulfanyl-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine;hydrochloride

6-butylsulfanyl-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine;hydrochloride (PubChem CID 54607090) has the molecular formula C11H22ClN5S and a molecular weight of 291.85 g/mol. Its IUPAC name is 6-butylsulfanyl-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name6-butylsulfanyl-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine;hydrochloride
PubChem CID54607090
Molecular FormulaC11H22ClN5S
Molecular Weight291.85 g/mol
Exact Mass291.13
IUPAC Name6-butylsulfanyl-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCCCCSc1nc(NCC)nc(NCC)n1.Cl
InChIInChI=1S/C11H21N5S.ClH/c1-4-7-8-17-11-15-9(12-5-2)14-10(16-11)13-6-3;/h4-8H2,1-3H3,(H2,12,13,14,15,16);1H
InChIKeyKSMHOMLINVUYFN-UHFFFAOYSA-N
XLogP3.05
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.85
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-butylsulfanyl-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine;hydrochloride?
The IUPAC name of 6-butylsulfanyl-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine;hydrochloride (CID 54607090) is 6-butylsulfanyl-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine;hydrochloride.
What is the SMILES notation for 6-butylsulfanyl-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine;hydrochloride?
The canonical SMILES for 6-butylsulfanyl-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine;hydrochloride is CCCCSc1nc(NCC)nc(NCC)n1.Cl.
What is the InChIKey of 6-butylsulfanyl-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine;hydrochloride?
The InChIKey is KSMHOMLINVUYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5S.ClH/c1-4-7-8-17-11-15-9(12-5-2)14-10(16-11)13-6-3;/h4-8H2,1-3H3,(H2,12,13,14,15,16);1H.
What are the key properties of 6-butylsulfanyl-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine;hydrochloride?
6-butylsulfanyl-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine;hydrochloride has a molecular weight of 291.85 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylsulfanyl-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine;hydrochloride is sourced from PubChem (CID 54607090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).