N-[4-[1-(4,5-dichloro-2-nitrothiophen-3-yl)ethylamino]-6-methyl-1,3,5-triazin-2-yl]acetamide

C12H12Cl2N6O3S — CID 59874269

IUPACN-[4-[1-(4,5-dichloro-2-nitrothiophen-3-yl)ethylamino]-6-methyl-1,3,5-triazin-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)nc(NC(C)c2c([N+](=O)[O-])sc(Cl)c2Cl)n1
InChIInChI=1S/C12H12Cl2N6O3S/c1-4(7-8(13)9(14)24-10(7)20(22)23)15-11-16-5(2)17-12(19-11)18-6(3)21/h4H,1-3H3,(H2,15,16,17,18,19,21)
InChIKeyWIZPCZJQANPJKM-UHFFFAOYSA-N
MW391.24 g/mol
LogP3.59
Rot. Bonds5

About N-[4-[1-(4,5-dichloro-2-nitrothiophen-3-yl)ethylamino]-6-methyl-1,3,5-triazin-2-yl]acetamide

N-[4-[1-(4,5-dichloro-2-nitrothiophen-3-yl)ethylamino]-6-methyl-1,3,5-triazin-2-yl]acetamide (PubChem CID 59874269) has the molecular formula C12H12Cl2N6O3S and a molecular weight of 391.24 g/mol. Its IUPAC name is N-[4-[1-(4,5-dichloro-2-nitrothiophen-3-yl)ethylamino]-6-methyl-1,3,5-triazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[1-(4,5-dichloro-2-nitrothiophen-3-yl)ethylamino]-6-methyl-1,3,5-triazin-2-yl]acetamide
PubChem CID59874269
Molecular FormulaC12H12Cl2N6O3S
Molecular Weight391.24 g/mol
Exact Mass390.01
IUPAC NameN-[4-[1-(4,5-dichloro-2-nitrothiophen-3-yl)ethylamino]-6-methyl-1,3,5-triazin-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)nc(NC(C)c2c([N+](=O)[O-])sc(Cl)c2Cl)n1
InChIInChI=1S/C12H12Cl2N6O3S/c1-4(7-8(13)9(14)24-10(7)20(22)23)15-11-16-5(2)17-12(19-11)18-6(3)21/h4H,1-3H3,(H2,15,16,17,18,19,21)
InChIKeyWIZPCZJQANPJKM-UHFFFAOYSA-N
XLogP3.59
TPSA122.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.24
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4,5-dichloro-2-nitrothiophen-3-yl)ethylamino]-6-methyl-1,3,5-triazin-2-yl]acetamide?
The IUPAC name of N-[4-[1-(4,5-dichloro-2-nitrothiophen-3-yl)ethylamino]-6-methyl-1,3,5-triazin-2-yl]acetamide (CID 59874269) is N-[4-[1-(4,5-dichloro-2-nitrothiophen-3-yl)ethylamino]-6-methyl-1,3,5-triazin-2-yl]acetamide.
What is the SMILES notation for N-[4-[1-(4,5-dichloro-2-nitrothiophen-3-yl)ethylamino]-6-methyl-1,3,5-triazin-2-yl]acetamide?
The canonical SMILES for N-[4-[1-(4,5-dichloro-2-nitrothiophen-3-yl)ethylamino]-6-methyl-1,3,5-triazin-2-yl]acetamide is CC(=O)Nc1nc(C)nc(NC(C)c2c([N+](=O)[O-])sc(Cl)c2Cl)n1.
What is the InChIKey of N-[4-[1-(4,5-dichloro-2-nitrothiophen-3-yl)ethylamino]-6-methyl-1,3,5-triazin-2-yl]acetamide?
The InChIKey is WIZPCZJQANPJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N6O3S/c1-4(7-8(13)9(14)24-10(7)20(22)23)15-11-16-5(2)17-12(19-11)18-6(3)21/h4H,1-3H3,(H2,15,16,17,18,19,21).
What are the key properties of N-[4-[1-(4,5-dichloro-2-nitrothiophen-3-yl)ethylamino]-6-methyl-1,3,5-triazin-2-yl]acetamide?
N-[4-[1-(4,5-dichloro-2-nitrothiophen-3-yl)ethylamino]-6-methyl-1,3,5-triazin-2-yl]acetamide has a molecular weight of 391.24 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4,5-dichloro-2-nitrothiophen-3-yl)ethylamino]-6-methyl-1,3,5-triazin-2-yl]acetamide is sourced from PubChem (CID 59874269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).