(4-methylpyrimidin-2-yl) N-(2-methyl-5-nitrophenyl)-3-nitrobenzenecarboximidothioate

C19H15N5O4S — CID 3124576

IUPAC(4-methylpyrimidin-2-yl) N-(2-methyl-5-nitrophenyl)-3-nitrobenzenecarboximidothioate
SMILESCc1ccnc(S/C(=N\c2cc([N+](=O)[O-])ccc2C)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C19H15N5O4S/c1-12-6-7-16(24(27)28)11-17(12)22-18(29-19-20-9-8-13(2)21-19)14-4-3-5-15(10-14)23(25)26/h3-11H,1-2H3/b22-18-
InChIKeyQWTMTCOQMRRNJO-PYCFMQQDSA-N
MW409.43 g/mol
LogP4.78
Rot. Bonds5

About (4-methylpyrimidin-2-yl) N-(2-methyl-5-nitrophenyl)-3-nitrobenzenecarboximidothioate

(4-methylpyrimidin-2-yl) N-(2-methyl-5-nitrophenyl)-3-nitrobenzenecarboximidothioate (PubChem CID 3124576) has the molecular formula C19H15N5O4S and a molecular weight of 409.43 g/mol. Its IUPAC name is (4-methylpyrimidin-2-yl) N-(2-methyl-5-nitrophenyl)-3-nitrobenzenecarboximidothioate.

Molecular Properties

Compound Name(4-methylpyrimidin-2-yl) N-(2-methyl-5-nitrophenyl)-3-nitrobenzenecarboximidothioate
PubChem CID3124576
Molecular FormulaC19H15N5O4S
Molecular Weight409.43 g/mol
Exact Mass409.08
IUPAC Name(4-methylpyrimidin-2-yl) N-(2-methyl-5-nitrophenyl)-3-nitrobenzenecarboximidothioate
SMILESCc1ccnc(S/C(=N\c2cc([N+](=O)[O-])ccc2C)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C19H15N5O4S/c1-12-6-7-16(24(27)28)11-17(12)22-18(29-19-20-9-8-13(2)21-19)14-4-3-5-15(10-14)23(25)26/h3-11H,1-2H3/b22-18-
InChIKeyQWTMTCOQMRRNJO-PYCFMQQDSA-N
XLogP4.78
TPSA124.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methyl-5-nitrophenyl)-1-(3-nitrophenyl)-1-piperidin-1-ylmethanimine
CID 3112328
2-(2-methyl-5-nitrophenyl)guanidine
CID 11528992
N-hydroxy-N'-(2-methylphenyl)-3-nitrobenzenecarboximidamide
CID 4121047
2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-nitroaniline
CID 62267523
ethane;2-(2-methyl-5-nitrophenyl)guanidine
CID 166467852
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methylpyrimidine
CID 62267130
(Z)-2-amino-1-(2-methylsulfanylpyrimidin-4-yl)-2-(3-nitrophenyl)ethenol
CID 143818260
N-(2-methyl-5-nitrophenyl)-1-naphthalen-2-ylethanimine
CID 52920772
(3,4-dimethylphenyl)-(3-nitrophenyl)methanone
CID 3084858
N-(2-methyl-5-nitrophenyl)ethanimine
CID 52920639
methyl (1E)-N-hydroxy-3-nitrobenzenecarboximidate
CID 6516814
2-(2-methyl-5-nitrophenoxy)pyrimidin-4-amine
CID 116797824

Frequently Asked Questions

What is the IUPAC name of (4-methylpyrimidin-2-yl) N-(2-methyl-5-nitrophenyl)-3-nitrobenzenecarboximidothioate?
The IUPAC name of (4-methylpyrimidin-2-yl) N-(2-methyl-5-nitrophenyl)-3-nitrobenzenecarboximidothioate (CID 3124576) is (4-methylpyrimidin-2-yl) N-(2-methyl-5-nitrophenyl)-3-nitrobenzenecarboximidothioate.
What is the SMILES notation for (4-methylpyrimidin-2-yl) N-(2-methyl-5-nitrophenyl)-3-nitrobenzenecarboximidothioate?
The canonical SMILES for (4-methylpyrimidin-2-yl) N-(2-methyl-5-nitrophenyl)-3-nitrobenzenecarboximidothioate is Cc1ccnc(S/C(=N\c2cc([N+](=O)[O-])ccc2C)c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of (4-methylpyrimidin-2-yl) N-(2-methyl-5-nitrophenyl)-3-nitrobenzenecarboximidothioate?
The InChIKey is QWTMTCOQMRRNJO-PYCFMQQDSA-N. The full InChI is InChI=1S/C19H15N5O4S/c1-12-6-7-16(24(27)28)11-17(12)22-18(29-19-20-9-8-13(2)21-19)14-4-3-5-15(10-14)23(25)26/h3-11H,1-2H3/b22-18-.
What are the key properties of (4-methylpyrimidin-2-yl) N-(2-methyl-5-nitrophenyl)-3-nitrobenzenecarboximidothioate?
(4-methylpyrimidin-2-yl) N-(2-methyl-5-nitrophenyl)-3-nitrobenzenecarboximidothioate has a molecular weight of 409.43 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpyrimidin-2-yl) N-(2-methyl-5-nitrophenyl)-3-nitrobenzenecarboximidothioate is sourced from PubChem (CID 3124576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).