N-(2-chloro-4-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide

C12H9ClN4O3S — CID 3442434

IUPACN-(2-chloro-4-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H9ClN4O3S/c13-9-6-8(17(19)20)2-3-10(9)16-11(18)7-21-12-14-4-1-5-15-12/h1-6H,7H2,(H,16,18)
InChIKeyXAPXMTDDMFMMNN-UHFFFAOYSA-N
MW324.75 g/mol
LogP2.77
Rot. Bonds5

About N-(2-chloro-4-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide

N-(2-chloro-4-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide (PubChem CID 3442434) has the molecular formula C12H9ClN4O3S and a molecular weight of 324.75 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide
PubChem CID3442434
Molecular FormulaC12H9ClN4O3S
Molecular Weight324.75 g/mol
Exact Mass324.01
IUPAC NameN-(2-chloro-4-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H9ClN4O3S/c13-9-6-8(17(19)20)2-3-10(9)16-11(18)7-21-12-14-4-1-5-15-12/h1-6H,7H2,(H,16,18)
InChIKeyXAPXMTDDMFMMNN-UHFFFAOYSA-N
XLogP2.77
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.75
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(2-chloro-4-nitrophenyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78762593
N-(2-chloro-4-nitrophenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7981707
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide
CID 3463949
N-(2-chloro-4-nitrophenyl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 26428401
2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-nitrophenyl)acetamide
CID 18281145
N-(2-chloro-4-nitrophenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135497473
N-(4-chloro-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 743539
N-(2-chloro-4-nitrophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 18874256
N-(2-chloro-4-nitrophenyl)-2-(cyclopropylmethylamino)acetamide
CID 60868352
N-(2-chloro-4-nitrophenyl)-2-(methylamino)acetamide
CID 43218215
N-(2-chloro-4-nitrophenyl)-2-[2-(dimethylamino)ethylsulfanyl]acetamide
CID 18543578
N-(2-chloro-5-nitrophenyl)-2-(2-chlorophenyl)sulfanylacetamide
CID 3313199

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide (CID 3442434) is N-(2-chloro-4-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide is O=C(CSc1ncccn1)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide?
The InChIKey is XAPXMTDDMFMMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O3S/c13-9-6-8(17(19)20)2-3-10(9)16-11(18)7-21-12-14-4-1-5-15-12/h1-6H,7H2,(H,16,18).
What are the key properties of N-(2-chloro-4-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide?
N-(2-chloro-4-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide has a molecular weight of 324.75 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide is sourced from PubChem (CID 3442434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).