2-(4-nitrophenyl)sulfanyl-N-(2-phenylpyrimidin-5-yl)acetamide

C18H14N4O3S — CID 134009233

IUPAC2-(4-nitrophenyl)sulfanyl-N-(2-phenylpyrimidin-5-yl)acetamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)Nc1cnc(-c2ccccc2)nc1
InChIInChI=1S/C18H14N4O3S/c23-17(12-26-16-8-6-15(7-9-16)22(24)25)21-14-10-19-18(20-11-14)13-4-2-1-3-5-13/h1-11H,12H2,(H,21,23)
InChIKeyPNKIHRFJGXZJLD-UHFFFAOYSA-N
MW366.40 g/mol
LogP3.78
Rot. Bonds6

About 2-(4-nitrophenyl)sulfanyl-N-(2-phenylpyrimidin-5-yl)acetamide

2-(4-nitrophenyl)sulfanyl-N-(2-phenylpyrimidin-5-yl)acetamide (PubChem CID 134009233) has the molecular formula C18H14N4O3S and a molecular weight of 366.40 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfanyl-N-(2-phenylpyrimidin-5-yl)acetamide.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfanyl-N-(2-phenylpyrimidin-5-yl)acetamide
PubChem CID134009233
Molecular FormulaC18H14N4O3S
Molecular Weight366.40 g/mol
Exact Mass366.08
IUPAC Name2-(4-nitrophenyl)sulfanyl-N-(2-phenylpyrimidin-5-yl)acetamide
SMILESO=C(CSc1ccc([N+](=O)[O-])cc1)Nc1cnc(-c2ccccc2)nc1
InChIInChI=1S/C18H14N4O3S/c23-17(12-26-16-8-6-15(7-9-16)22(24)25)21-14-10-19-18(20-11-14)13-4-2-1-3-5-13/h1-11H,12H2,(H,21,23)
InChIKeyPNKIHRFJGXZJLD-UHFFFAOYSA-N
XLogP3.78
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.78
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-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 3879245
N-[4-(4-nitrophenyl)sulfanylphenyl]-2-phenylsulfanylacetamide
CID 1317844
2-(4-hydroxyphenyl)sulfanyl-N-(4-nitrophenyl)acetamide
CID 61032368
2-methylsulfanyl-N-(2-phenylpyrimidin-5-yl)acetamide
CID 47128547
N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide
CID 55788390
N-(4-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide
CID 3134204
N-(3-bromophenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 8713877
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-4-nitrobenzamide
CID 18905322
N-[4-(2-methoxyphenoxy)phenyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 24529878
3,3-dimethyl-N-[4-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]butanamide
CID 19631057
N-(2-phenylpyrimidin-5-yl)propanamide
CID 53014772
2-chloro-N-(2-phenylpyrimidin-5-yl)acetamide
CID 43699755

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfanyl-N-(2-phenylpyrimidin-5-yl)acetamide?
The IUPAC name of 2-(4-nitrophenyl)sulfanyl-N-(2-phenylpyrimidin-5-yl)acetamide (CID 134009233) is 2-(4-nitrophenyl)sulfanyl-N-(2-phenylpyrimidin-5-yl)acetamide.
What is the SMILES notation for 2-(4-nitrophenyl)sulfanyl-N-(2-phenylpyrimidin-5-yl)acetamide?
The canonical SMILES for 2-(4-nitrophenyl)sulfanyl-N-(2-phenylpyrimidin-5-yl)acetamide is O=C(CSc1ccc([N+](=O)[O-])cc1)Nc1cnc(-c2ccccc2)nc1.
What is the InChIKey of 2-(4-nitrophenyl)sulfanyl-N-(2-phenylpyrimidin-5-yl)acetamide?
The InChIKey is PNKIHRFJGXZJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O3S/c23-17(12-26-16-8-6-15(7-9-16)22(24)25)21-14-10-19-18(20-11-14)13-4-2-1-3-5-13/h1-11H,12H2,(H,21,23).
What are the key properties of 2-(4-nitrophenyl)sulfanyl-N-(2-phenylpyrimidin-5-yl)acetamide?
2-(4-nitrophenyl)sulfanyl-N-(2-phenylpyrimidin-5-yl)acetamide has a molecular weight of 366.40 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfanyl-N-(2-phenylpyrimidin-5-yl)acetamide is sourced from PubChem (CID 134009233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).