methyl N-methyl-N-[(4-nitrophenyl)methoxy]carbamodithioate

C10H12N2O3S2 — CID 86060997

IUPACmethyl N-methyl-N-[(4-nitrophenyl)methoxy]carbamodithioate
SMILESCSC(=S)N(C)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H12N2O3S2/c1-11(10(16)17-2)15-7-8-3-5-9(6-4-8)12(13)14/h3-6H,7H2,1-2H3
InChIKeyWDTWMNSJJDSLGM-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.61
Rot. Bonds4

About methyl N-methyl-N-[(4-nitrophenyl)methoxy]carbamodithioate

methyl N-methyl-N-[(4-nitrophenyl)methoxy]carbamodithioate (PubChem CID 86060997) has the molecular formula C10H12N2O3S2 and a molecular weight of 272.35 g/mol. Its IUPAC name is methyl N-methyl-N-[(4-nitrophenyl)methoxy]carbamodithioate.

Molecular Properties

Compound Namemethyl N-methyl-N-[(4-nitrophenyl)methoxy]carbamodithioate
PubChem CID86060997
Molecular FormulaC10H12N2O3S2
Molecular Weight272.35 g/mol
Exact Mass272.03
IUPAC Namemethyl N-methyl-N-[(4-nitrophenyl)methoxy]carbamodithioate
SMILESCSC(=S)N(C)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H12N2O3S2/c1-11(10(16)17-2)15-7-8-3-5-9(6-4-8)12(13)14/h3-6H,7H2,1-2H3
InChIKeyWDTWMNSJJDSLGM-UHFFFAOYSA-N
XLogP2.61
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

dihydroxy-[(4-nitrophenyl)methoxy]-sulfanylidene-λ5-phosphane
CID 57011547
carbonotrithioic acid;(4-nitrophenyl)methyl hydrogen carbonate
CID 174801367
1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)thiourea
CID 8682932
(4-nitrophenyl)methoxyboronic acid
CID 11116985
N-[amino-[(4-nitrophenyl)methoxy]phosphoryl]-N-methylethanamine
CID 71137275
1-nitro-4-(phosphorosooxymethyl)benzene
CID 58371231
1-[[(S)-methylsulfinyl]methyl]-4-nitrobenzene
CID 135075556
benzyl N-methyl-N-(4-nitrophenyl)carbamate
CID 102148526
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
1-(ethoxymethyl)-4-nitrobenzene;N-methylmethanamine
CID 70210038
3-methyl-3-[(4-nitrophenyl)methoxy]azetidine
CID 83067251
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406

Frequently Asked Questions

What is the IUPAC name of methyl N-methyl-N-[(4-nitrophenyl)methoxy]carbamodithioate?
The IUPAC name of methyl N-methyl-N-[(4-nitrophenyl)methoxy]carbamodithioate (CID 86060997) is methyl N-methyl-N-[(4-nitrophenyl)methoxy]carbamodithioate.
What is the SMILES notation for methyl N-methyl-N-[(4-nitrophenyl)methoxy]carbamodithioate?
The canonical SMILES for methyl N-methyl-N-[(4-nitrophenyl)methoxy]carbamodithioate is CSC(=S)N(C)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl N-methyl-N-[(4-nitrophenyl)methoxy]carbamodithioate?
The InChIKey is WDTWMNSJJDSLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3S2/c1-11(10(16)17-2)15-7-8-3-5-9(6-4-8)12(13)14/h3-6H,7H2,1-2H3.
What are the key properties of methyl N-methyl-N-[(4-nitrophenyl)methoxy]carbamodithioate?
methyl N-methyl-N-[(4-nitrophenyl)methoxy]carbamodithioate has a molecular weight of 272.35 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-methyl-N-[(4-nitrophenyl)methoxy]carbamodithioate is sourced from PubChem (CID 86060997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).