N'-(1-amino-2-methylprop-1-enyl)-N-(4-pentylsulfanylphenyl)ethanimidamide;1-chloro-2-methylbenzene;ethane

C28H46ClN3S — CID 142932242

IUPACN'-(1-amino-2-methylprop-1-enyl)-N-(4-pentylsulfanylphenyl)ethanimidamide;1-chloro-2-methylbenzene;ethane
SMILESCC.CC.CCCCCSc1ccc(N/C(C)=N/C(N)=C(C)C)cc1.Cc1ccccc1Cl
InChIInChI=1S/C17H27N3S.C7H7Cl.2C2H6/c1-5-6-7-12-21-16-10-8-15(9-11-16)19-14(4)20-17(18)13(2)3;1-6-4-2-3-5-7(6)8;2*1-2/h8-11H,5-7,12,18H2,1-4H3,(H,19,20);2-5H,1H3;2*1-2H3
InChIKeyZHMHSDNQEPZKFU-UHFFFAOYSA-N
MW492.22 g/mol
LogP9.71
Rot. Bonds7

About N'-(1-amino-2-methylprop-1-enyl)-N-(4-pentylsulfanylphenyl)ethanimidamide;1-chloro-2-methylbenzene;ethane

N'-(1-amino-2-methylprop-1-enyl)-N-(4-pentylsulfanylphenyl)ethanimidamide;1-chloro-2-methylbenzene;ethane (PubChem CID 142932242) has the molecular formula C28H46ClN3S and a molecular weight of 492.22 g/mol. Its IUPAC name is N'-(1-amino-2-methylprop-1-enyl)-N-(4-pentylsulfanylphenyl)ethanimidamide;1-chloro-2-methylbenzene;ethane.

Molecular Properties

Compound NameN'-(1-amino-2-methylprop-1-enyl)-N-(4-pentylsulfanylphenyl)ethanimidamide;1-chloro-2-methylbenzene;ethane
PubChem CID142932242
Molecular FormulaC28H46ClN3S
Molecular Weight492.22 g/mol
Exact Mass491.31
IUPAC NameN'-(1-amino-2-methylprop-1-enyl)-N-(4-pentylsulfanylphenyl)ethanimidamide;1-chloro-2-methylbenzene;ethane
SMILESCC.CC.CCCCCSc1ccc(N/C(C)=N/C(N)=C(C)C)cc1.Cc1ccccc1Cl
InChIInChI=1S/C17H27N3S.C7H7Cl.2C2H6/c1-5-6-7-12-21-16-10-8-15(9-11-16)19-14(4)20-17(18)13(2)3;1-6-4-2-3-5-7(6)8;2*1-2/h8-11H,5-7,12,18H2,1-4H3,(H,19,20);2-5H,1H3;2*1-2H3
InChIKeyZHMHSDNQEPZKFU-UHFFFAOYSA-N
XLogP9.71
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.22
LogP ≤ 59.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(1-amino-2-methylprop-1-enyl)-N-(4-pentylsulfanylphenyl)ethanimidamide;1-chloro-2-methylbenzene;ethane?
The IUPAC name of N'-(1-amino-2-methylprop-1-enyl)-N-(4-pentylsulfanylphenyl)ethanimidamide;1-chloro-2-methylbenzene;ethane (CID 142932242) is N'-(1-amino-2-methylprop-1-enyl)-N-(4-pentylsulfanylphenyl)ethanimidamide;1-chloro-2-methylbenzene;ethane.
What is the SMILES notation for N'-(1-amino-2-methylprop-1-enyl)-N-(4-pentylsulfanylphenyl)ethanimidamide;1-chloro-2-methylbenzene;ethane?
The canonical SMILES for N'-(1-amino-2-methylprop-1-enyl)-N-(4-pentylsulfanylphenyl)ethanimidamide;1-chloro-2-methylbenzene;ethane is CC.CC.CCCCCSc1ccc(N/C(C)=N/C(N)=C(C)C)cc1.Cc1ccccc1Cl.
What is the InChIKey of N'-(1-amino-2-methylprop-1-enyl)-N-(4-pentylsulfanylphenyl)ethanimidamide;1-chloro-2-methylbenzene;ethane?
The InChIKey is ZHMHSDNQEPZKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3S.C7H7Cl.2C2H6/c1-5-6-7-12-21-16-10-8-15(9-11-16)19-14(4)20-17(18)13(2)3;1-6-4-2-3-5-7(6)8;2*1-2/h8-11H,5-7,12,18H2,1-4H3,(H,19,20);2-5H,1H3;2*1-2H3.
What are the key properties of N'-(1-amino-2-methylprop-1-enyl)-N-(4-pentylsulfanylphenyl)ethanimidamide;1-chloro-2-methylbenzene;ethane?
N'-(1-amino-2-methylprop-1-enyl)-N-(4-pentylsulfanylphenyl)ethanimidamide;1-chloro-2-methylbenzene;ethane has a molecular weight of 492.22 g/mol, XLogP of 9.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-amino-2-methylprop-1-enyl)-N-(4-pentylsulfanylphenyl)ethanimidamide;1-chloro-2-methylbenzene;ethane is sourced from PubChem (CID 142932242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).