S-(4-phenylpyrimidin-2-yl) 3,5-dinitrobenzenecarbothioate

C17H10N4O5S — CID 71900145

IUPACS-(4-phenylpyrimidin-2-yl) 3,5-dinitrobenzenecarbothioate
SMILESO=C(Sc1nccc(-c2ccccc2)n1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H10N4O5S/c22-16(12-8-13(20(23)24)10-14(9-12)21(25)26)27-17-18-7-6-15(19-17)11-4-2-1-3-5-11/h1-10H
InChIKeyJOAQCLBMOPHZOG-UHFFFAOYSA-N
MW382.36 g/mol
LogP3.89
Rot. Bonds5

About S-(4-phenylpyrimidin-2-yl) 3,5-dinitrobenzenecarbothioate

S-(4-phenylpyrimidin-2-yl) 3,5-dinitrobenzenecarbothioate (PubChem CID 71900145) has the molecular formula C17H10N4O5S and a molecular weight of 382.36 g/mol. Its IUPAC name is S-(4-phenylpyrimidin-2-yl) 3,5-dinitrobenzenecarbothioate.

Molecular Properties

Compound NameS-(4-phenylpyrimidin-2-yl) 3,5-dinitrobenzenecarbothioate
PubChem CID71900145
Molecular FormulaC17H10N4O5S
Molecular Weight382.36 g/mol
Exact Mass382.04
IUPAC NameS-(4-phenylpyrimidin-2-yl) 3,5-dinitrobenzenecarbothioate
SMILESO=C(Sc1nccc(-c2ccccc2)n1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H10N4O5S/c22-16(12-8-13(20(23)24)10-14(9-12)21(25)26)27-17-18-7-6-15(19-17)11-4-2-1-3-5-11/h1-10H
InChIKeyJOAQCLBMOPHZOG-UHFFFAOYSA-N
XLogP3.89
TPSA129.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

S-(4-phenylpyrimidin-2-yl) 3,5-dimethoxybenzenecarbothioate
CID 4570711
N-(2-methyl-5-nitro-3-pyridinyl)-4-phenylpyrimidin-2-amine
CID 66957994
S-phenyl 3-nitrobenzenecarbothioate
CID 11219131
4-nitro-2-phenyl-6-prop-1-en-2-ylpyridine
CID 155682215
2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide
CID 1338155
2-[4-[3-(difluoromethoxy)phenyl]pyrimidin-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide
CID 4773694
3-nitro-5-(2-phenylpyrimidin-4-yl)benzene-1,2-diol;hydrobromide
CID 135894296
2,4-diphenylpyrimidine;yttrium
CID 59738567
4-(2-phenylpyrimidin-4-yl)benzoic acid
CID 11637659
4-(4-nitrophenyl)-2,6-diphenylpyridine
CID 631783
(2-benzoylsulfanyl-6-phenylpyrimidin-4-yl) benzoate
CID 134110592
3-[4-(4-nitrophenyl)pyrimidin-2-yl]propanoic acid
CID 22115318

Frequently Asked Questions

What is the IUPAC name of S-(4-phenylpyrimidin-2-yl) 3,5-dinitrobenzenecarbothioate?
The IUPAC name of S-(4-phenylpyrimidin-2-yl) 3,5-dinitrobenzenecarbothioate (CID 71900145) is S-(4-phenylpyrimidin-2-yl) 3,5-dinitrobenzenecarbothioate.
What is the SMILES notation for S-(4-phenylpyrimidin-2-yl) 3,5-dinitrobenzenecarbothioate?
The canonical SMILES for S-(4-phenylpyrimidin-2-yl) 3,5-dinitrobenzenecarbothioate is O=C(Sc1nccc(-c2ccccc2)n1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of S-(4-phenylpyrimidin-2-yl) 3,5-dinitrobenzenecarbothioate?
The InChIKey is JOAQCLBMOPHZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4O5S/c22-16(12-8-13(20(23)24)10-14(9-12)21(25)26)27-17-18-7-6-15(19-17)11-4-2-1-3-5-11/h1-10H.
What are the key properties of S-(4-phenylpyrimidin-2-yl) 3,5-dinitrobenzenecarbothioate?
S-(4-phenylpyrimidin-2-yl) 3,5-dinitrobenzenecarbothioate has a molecular weight of 382.36 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-phenylpyrimidin-2-yl) 3,5-dinitrobenzenecarbothioate is sourced from PubChem (CID 71900145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).