N-[4-(diethylamino)-2-methylphenyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide

C17H21N3O3S2 — CID 12005045

IUPACN-[4-(diethylamino)-2-methylphenyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide
SMILESCCN(CC)c1ccc(NC(=O)CSc2ccsc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C17H21N3O3S2/c1-4-19(5-2)13-6-7-14(12(3)10-13)18-16(21)11-25-15-8-9-24-17(15)20(22)23/h6-10H,4-5,11H2,1-3H3,(H,18,21)
InChIKeyIZPWPOGCARDTMP-UHFFFAOYSA-N
MW379.51 g/mol
LogP4.54
Rot. Bonds8

About N-[4-(diethylamino)-2-methylphenyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide

N-[4-(diethylamino)-2-methylphenyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide (PubChem CID 12005045) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is N-[4-(diethylamino)-2-methylphenyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(diethylamino)-2-methylphenyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide
PubChem CID12005045
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC NameN-[4-(diethylamino)-2-methylphenyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide
SMILESCCN(CC)c1ccc(NC(=O)CSc2ccsc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C17H21N3O3S2/c1-4-19(5-2)13-6-7-14(12(3)10-13)18-16(21)11-25-15-8-9-24-17(15)20(22)23/h6-10H,4-5,11H2,1-3H3,(H,18,21)
InChIKeyIZPWPOGCARDTMP-UHFFFAOYSA-N
XLogP4.54
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(diethylamino)-2-methylphenyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide?
The IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide (CID 12005045) is N-[4-(diethylamino)-2-methylphenyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide.
What is the SMILES notation for N-[4-(diethylamino)-2-methylphenyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide?
The canonical SMILES for N-[4-(diethylamino)-2-methylphenyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide is CCN(CC)c1ccc(NC(=O)CSc2ccsc2[N+](=O)[O-])c(C)c1.
What is the InChIKey of N-[4-(diethylamino)-2-methylphenyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide?
The InChIKey is IZPWPOGCARDTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-4-19(5-2)13-6-7-14(12(3)10-13)18-16(21)11-25-15-8-9-24-17(15)20(22)23/h6-10H,4-5,11H2,1-3H3,(H,18,21).
What are the key properties of N-[4-(diethylamino)-2-methylphenyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide?
N-[4-(diethylamino)-2-methylphenyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide has a molecular weight of 379.51 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)-2-methylphenyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide is sourced from PubChem (CID 12005045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).