2-[2-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]propanethioic S-acid

C13H10ClN3O3S2 — CID 90150846

IUPAC2-[2-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]propanethioic S-acid
SMILESCC(C(=O)S)c1nc(Sc2ccc(Cl)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H10ClN3O3S2/c1-7(12(18)21)11-10(17(19)20)6-15-13(16-11)22-9-4-2-8(14)3-5-9/h2-7H,1H3,(H,18,21)
InChIKeyPVSTUJFHZNWEDM-UHFFFAOYSA-N
MW355.83 g/mol
LogP3.75
Rot. Bonds5

About 2-[2-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]propanethioic S-acid

2-[2-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]propanethioic S-acid (PubChem CID 90150846) has the molecular formula C13H10ClN3O3S2 and a molecular weight of 355.83 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]propanethioic S-acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]propanethioic S-acid
PubChem CID90150846
Molecular FormulaC13H10ClN3O3S2
Molecular Weight355.83 g/mol
Exact Mass354.99
IUPAC Name2-[2-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]propanethioic S-acid
SMILESCC(C(=O)S)c1nc(Sc2ccc(Cl)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H10ClN3O3S2/c1-7(12(18)21)11-10(17(19)20)6-15-13(16-11)22-9-4-2-8(14)3-5-9/h2-7H,1H3,(H,18,21)
InChIKeyPVSTUJFHZNWEDM-UHFFFAOYSA-N
XLogP3.75
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 53.75
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dichlorophenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 133324022
methyl 6-(4-chlorophenyl)sulfanyl-5-nitropyridine-3-carboxylate
CID 2746870
4-(4-chlorophenyl)sulfanyl-3-nitroaniline
CID 15580151
1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621
2-(2-nitrophenyl)propanethioic S-acid
CID 21317382
5-(4-chlorophenyl)sulfanyl-2-fluoro-4-nitrobenzoic acid
CID 104700145
2-(4-chlorophenyl)sulfanyl-3-nitrophenol
CID 91875640
5-(5-methylpyrimidin-2-yl)sulfanyl-2-nitrobenzoic acid
CID 61382645
1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene
CID 91875623
4-(4-chlorophenyl)sulfanyl-1-ethyl-2-nitrobenzene
CID 91877070
N-cyclopropyl-2-(4-fluorophenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 134007604
2-(4-chlorophenyl)sulfanyl-N-(5-methyl-2-pyridinyl)-5-nitrobenzamide
CID 35022110

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]propanethioic S-acid?
The IUPAC name of 2-[2-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]propanethioic S-acid (CID 90150846) is 2-[2-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]propanethioic S-acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]propanethioic S-acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]propanethioic S-acid is CC(C(=O)S)c1nc(Sc2ccc(Cl)cc2)ncc1[N+](=O)[O-].
What is the InChIKey of 2-[2-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]propanethioic S-acid?
The InChIKey is PVSTUJFHZNWEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O3S2/c1-7(12(18)21)11-10(17(19)20)6-15-13(16-11)22-9-4-2-8(14)3-5-9/h2-7H,1H3,(H,18,21).
What are the key properties of 2-[2-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]propanethioic S-acid?
2-[2-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]propanethioic S-acid has a molecular weight of 355.83 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]propanethioic S-acid is sourced from PubChem (CID 90150846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).