(4-formyl-2-nitrophenyl) N,N-dimethylcarbamodithioate

C10H10N2O3S2 — CID 9111101

IUPAC(4-formyl-2-nitrophenyl) N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)Sc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O3S2/c1-11(2)10(16)17-9-4-3-7(6-13)5-8(9)12(14)15/h3-6H,1-2H3
InChIKeyPCPSQVYAZUGCES-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.35
Rot. Bonds3

About (4-formyl-2-nitrophenyl) N,N-dimethylcarbamodithioate

(4-formyl-2-nitrophenyl) N,N-dimethylcarbamodithioate (PubChem CID 9111101) has the molecular formula C10H10N2O3S2 and a molecular weight of 270.33 g/mol. Its IUPAC name is (4-formyl-2-nitrophenyl) N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name(4-formyl-2-nitrophenyl) N,N-dimethylcarbamodithioate
PubChem CID9111101
Molecular FormulaC10H10N2O3S2
Molecular Weight270.33 g/mol
Exact Mass270.01
IUPAC Name(4-formyl-2-nitrophenyl) N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)Sc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O3S2/c1-11(2)10(16)17-9-4-3-7(6-13)5-8(9)12(14)15/h3-6H,1-2H3
InChIKeyPCPSQVYAZUGCES-UHFFFAOYSA-N
XLogP2.35
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

methyl 4-(dimethylcarbamothioylsulfanyl)-3-nitrobenzoate
CID 139794620
[2-nitro-4-(propan-2-ylsulfamoyl)phenyl] N,N-dimethylcarbamodithioate
CID 9111158
2-(4-formyl-2-nitrophenyl)sulfanylacetic acid
CID 597325
4-(2,2-dimethylhydrazinyl)-3-nitrobenzaldehyde
CID 83107477
4-hydroxy-3-nitrobenzaldehyde
CID 18169
4-(2-methoxyethylsulfanyl)-3-nitrobenzaldehyde
CID 63803385
4-(2,5-dimethylphenyl)sulfanyl-3-nitrobenzaldehyde
CID 9112021
4-hydroxy-3-nitrobenzaldehyde;iodomethane
CID 174399047
N-ethyl-2-(4-formyl-2-nitrophenyl)sulfanylacetamide
CID 114234644
4-(3-bromophenyl)sulfanyl-3-nitrobenzaldehyde
CID 63801892
3-nitro-4-(1-oxopropan-2-yl)benzaldehyde
CID 134639381
4-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]-3-nitrobenzaldehyde
CID 126280370

Frequently Asked Questions

What is the IUPAC name of (4-formyl-2-nitrophenyl) N,N-dimethylcarbamodithioate?
The IUPAC name of (4-formyl-2-nitrophenyl) N,N-dimethylcarbamodithioate (CID 9111101) is (4-formyl-2-nitrophenyl) N,N-dimethylcarbamodithioate.
What is the SMILES notation for (4-formyl-2-nitrophenyl) N,N-dimethylcarbamodithioate?
The canonical SMILES for (4-formyl-2-nitrophenyl) N,N-dimethylcarbamodithioate is CN(C)C(=S)Sc1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of (4-formyl-2-nitrophenyl) N,N-dimethylcarbamodithioate?
The InChIKey is PCPSQVYAZUGCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3S2/c1-11(2)10(16)17-9-4-3-7(6-13)5-8(9)12(14)15/h3-6H,1-2H3.
What are the key properties of (4-formyl-2-nitrophenyl) N,N-dimethylcarbamodithioate?
(4-formyl-2-nitrophenyl) N,N-dimethylcarbamodithioate has a molecular weight of 270.33 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-2-nitrophenyl) N,N-dimethylcarbamodithioate is sourced from PubChem (CID 9111101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).