N',N'-diethyl-N-[4-(4-methylsulfanylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]ethane-1,2-diamine

C17H22Cl3N5S — CID 118250682

IUPACN',N'-diethyl-N-[4-(4-methylsulfanylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]ethane-1,2-diamine
SMILESCCN(CC)CCNc1nc(-c2ccc(SC)cc2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C17H22Cl3N5S/c1-4-25(5-2)11-10-21-16-23-14(22-15(24-16)17(18,19)20)12-6-8-13(26-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3,(H,21,22,23,24)
InChIKeyJFCXSCBIYTYEGF-UHFFFAOYSA-N
MW434.82 g/mol
LogP4.84
Rot. Bonds8

About N',N'-diethyl-N-[4-(4-methylsulfanylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]ethane-1,2-diamine

N',N'-diethyl-N-[4-(4-methylsulfanylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]ethane-1,2-diamine (PubChem CID 118250682) has the molecular formula C17H22Cl3N5S and a molecular weight of 434.82 g/mol. Its IUPAC name is N',N'-diethyl-N-[4-(4-methylsulfanylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[4-(4-methylsulfanylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]ethane-1,2-diamine
PubChem CID118250682
Molecular FormulaC17H22Cl3N5S
Molecular Weight434.82 g/mol
Exact Mass433.07
IUPAC NameN',N'-diethyl-N-[4-(4-methylsulfanylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]ethane-1,2-diamine
SMILESCCN(CC)CCNc1nc(-c2ccc(SC)cc2)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C17H22Cl3N5S/c1-4-25(5-2)11-10-21-16-23-14(22-15(24-16)17(18,19)20)12-6-8-13(26-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3,(H,21,22,23,24)
InChIKeyJFCXSCBIYTYEGF-UHFFFAOYSA-N
XLogP4.84
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.82
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[4-(4-methylsulfanylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]ethane-1,2-diamine?
The IUPAC name of N',N'-diethyl-N-[4-(4-methylsulfanylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]ethane-1,2-diamine (CID 118250682) is N',N'-diethyl-N-[4-(4-methylsulfanylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-diethyl-N-[4-(4-methylsulfanylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]ethane-1,2-diamine?
The canonical SMILES for N',N'-diethyl-N-[4-(4-methylsulfanylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]ethane-1,2-diamine is CCN(CC)CCNc1nc(-c2ccc(SC)cc2)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of N',N'-diethyl-N-[4-(4-methylsulfanylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]ethane-1,2-diamine?
The InChIKey is JFCXSCBIYTYEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl3N5S/c1-4-25(5-2)11-10-21-16-23-14(22-15(24-16)17(18,19)20)12-6-8-13(26-3)9-7-12/h6-9H,4-5,10-11H2,1-3H3,(H,21,22,23,24).
What are the key properties of N',N'-diethyl-N-[4-(4-methylsulfanylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]ethane-1,2-diamine?
N',N'-diethyl-N-[4-(4-methylsulfanylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]ethane-1,2-diamine has a molecular weight of 434.82 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[4-(4-methylsulfanylphenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 118250682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).