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

C14H14N2O3S2 — CID 4232715

IUPACN-[(4-methylphenyl)methyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide
SMILESCc1ccc(CNC(=O)CSc2ccsc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H14N2O3S2/c1-10-2-4-11(5-3-10)8-15-13(17)9-21-12-6-7-20-14(12)16(18)19/h2-7H,8-9H2,1H3,(H,15,17)
InChIKeyWYEJYOUVKAGVQR-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.37
Rot. Bonds6

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

N-[(4-methylphenyl)methyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide (PubChem CID 4232715) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide
PubChem CID4232715
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC NameN-[(4-methylphenyl)methyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide
SMILESCc1ccc(CNC(=O)CSc2ccsc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H14N2O3S2/c1-10-2-4-11(5-3-10)8-15-13(17)9-21-12-6-7-20-14(12)16(18)19/h2-7H,8-9H2,1H3,(H,15,17)
InChIKeyWYEJYOUVKAGVQR-UHFFFAOYSA-N
XLogP3.37
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

3-(4-nitrophenyl)-N-(2-thienylmethyl)acrylamide
CID 897305
N-[2-(4-Chlorophenyl)ethyl]-2-[(2-nitrothiophen-3-YL)sulfanyl]propanamide
CID 9550376
2-[(2-Nitrothiophen-3-YL)sulfanyl]-N-(1-phenylbutan-2-YL)acetamide
CID 9551175
2-[(2-Nitrothiophen-3-YL)sulfanyl]-N-(2-phenylethyl)acetamide
CID 9551176
N-[2-(4-methylsulfanylphenyl)ethyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide
CID 11957230
N-(2-methylphenyl)-2-[(2-nitrothien-3-yl)thio]acetamide
CID 12004849
2-[(4-methylbenzyl)thio]-N-(thien-2-ylmethyl)acetamide
CID 4229956
N-benzyl-2-[(2-nitrothien-3-yl)thio]acetamide
CID 4232716
N-[2-(4-Chlorophenyl)ethyl]-2-[(2-nitrothiophen-3-YL)sulfanyl]acetamide
CID 11957259
N-(2-ethylphenyl)-2-[(2-nitrothien-3-yl)thio]acetamide
CID 12005040
N-[4-(diethylamino)-2-methylphenyl]-2-[(2-nitro-3-thiophenyl)thio]acetamide
CID 12005045
2-[(2-Nitrothiophen-3-YL)sulfanyl]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 16195466

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide (CID 4232715) is N-[(4-methylphenyl)methyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide is Cc1ccc(CNC(=O)CSc2ccsc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide?
The InChIKey is WYEJYOUVKAGVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-10-2-4-11(5-3-10)8-15-13(17)9-21-12-6-7-20-14(12)16(18)19/h2-7H,8-9H2,1H3,(H,15,17).
What are the key properties of N-[(4-methylphenyl)methyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide?
N-[(4-methylphenyl)methyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide has a molecular weight of 322.41 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-(2-nitrothiophen-3-yl)sulfanylacetamide is sourced from PubChem (CID 4232715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).