2-(4-chlorophenyl)-N,N-dimethyl-2-(4-nitrophenyl)iminoethanethioamide

C16H14ClN3O2S — CID 11142568

IUPAC2-(4-chlorophenyl)-N,N-dimethyl-2-(4-nitrophenyl)iminoethanethioamide
SMILESCN(C)C(=S)/C(=N\c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN3O2S/c1-19(2)16(23)15(11-3-5-12(17)6-4-11)18-13-7-9-14(10-8-13)20(21)22/h3-10H,1-2H3/b18-15-
InChIKeyYSSRFIPKEZMHCO-SDXDJHTJSA-N
MW347.83 g/mol
LogP4.26
Rot. Bonds4

About 2-(4-chlorophenyl)-N,N-dimethyl-2-(4-nitrophenyl)iminoethanethioamide

2-(4-chlorophenyl)-N,N-dimethyl-2-(4-nitrophenyl)iminoethanethioamide (PubChem CID 11142568) has the molecular formula C16H14ClN3O2S and a molecular weight of 347.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N,N-dimethyl-2-(4-nitrophenyl)iminoethanethioamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N,N-dimethyl-2-(4-nitrophenyl)iminoethanethioamide
PubChem CID11142568
Molecular FormulaC16H14ClN3O2S
Molecular Weight347.83 g/mol
Exact Mass347.05
IUPAC Name2-(4-chlorophenyl)-N,N-dimethyl-2-(4-nitrophenyl)iminoethanethioamide
SMILESCN(C)C(=S)/C(=N\c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN3O2S/c1-19(2)16(23)15(11-3-5-12(17)6-4-11)18-13-7-9-14(10-8-13)20(21)22/h3-10H,1-2H3/b18-15-
InChIKeyYSSRFIPKEZMHCO-SDXDJHTJSA-N
XLogP4.26
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.83
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[N-(4-chlorophenyl)-C-(4-nitrophenyl)carbonimidoyl]sulfanyl N-(4-chlorophenyl)-4-nitrobenzenecarboximidothioate
CID 71465652
N,N-dimethyl-N'-(4-nitrophenyl)propanimidamide
CID 525834
N,N,2,2-tetramethyl-N'-(4-nitrophenyl)propanimidamide
CID 525893
1-chloro-4-nitrobenzene;ethane
CID 90737802
1-(4-chlorophenyl)-2-(4-nitrophenyl)guanidine
CID 135981310
CID 70381437
CID 70381437
carbonochloridic acid;1-chloro-4-nitrobenzene
CID 88640216
4-chloro-N,N'-bis(4-methoxyphenyl)-N-(4-nitrophenyl)sulfonylbenzenecarboximidamide
CID 4863332
N-(4-tert-butylphenyl)-1,1-bis(4-nitrophenyl)methanimine
CID 166063764
1-[3-bromo-1-(4-nitrophenyl)prop-1-enyl]-4-(4-chlorophenyl)benzene
CID 3024382
2-(4-chlorophenyl)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]acetamide
CID 4937128
N-[4-(methanesulfonamido)phenyl]-4-nitrobenzenecarboximidoyl chloride
CID 18948540

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N,N-dimethyl-2-(4-nitrophenyl)iminoethanethioamide?
The IUPAC name of 2-(4-chlorophenyl)-N,N-dimethyl-2-(4-nitrophenyl)iminoethanethioamide (CID 11142568) is 2-(4-chlorophenyl)-N,N-dimethyl-2-(4-nitrophenyl)iminoethanethioamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N,N-dimethyl-2-(4-nitrophenyl)iminoethanethioamide?
The canonical SMILES for 2-(4-chlorophenyl)-N,N-dimethyl-2-(4-nitrophenyl)iminoethanethioamide is CN(C)C(=S)/C(=N\c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N,N-dimethyl-2-(4-nitrophenyl)iminoethanethioamide?
The InChIKey is YSSRFIPKEZMHCO-SDXDJHTJSA-N. The full InChI is InChI=1S/C16H14ClN3O2S/c1-19(2)16(23)15(11-3-5-12(17)6-4-11)18-13-7-9-14(10-8-13)20(21)22/h3-10H,1-2H3/b18-15-.
What are the key properties of 2-(4-chlorophenyl)-N,N-dimethyl-2-(4-nitrophenyl)iminoethanethioamide?
2-(4-chlorophenyl)-N,N-dimethyl-2-(4-nitrophenyl)iminoethanethioamide has a molecular weight of 347.83 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N,N-dimethyl-2-(4-nitrophenyl)iminoethanethioamide is sourced from PubChem (CID 11142568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).