S-[4-(3-methyl-4-nitrophenoxy)phenyl] N,N-dimethylcarbamothioate

C16H16N2O4S — CID 89417667

IUPACS-[4-(3-methyl-4-nitrophenoxy)phenyl] N,N-dimethylcarbamothioate
SMILESCc1cc(Oc2ccc(SC(=O)N(C)C)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O4S/c1-11-10-13(6-9-15(11)18(20)21)22-12-4-7-14(8-5-12)23-16(19)17(2)3/h4-10H,1-3H3
InChIKeyYNLYLGXBWWULKH-UHFFFAOYSA-N
MW332.38 g/mol
LogP4.47
Rot. Bonds4

About S-[4-(3-methyl-4-nitrophenoxy)phenyl] N,N-dimethylcarbamothioate

S-[4-(3-methyl-4-nitrophenoxy)phenyl] N,N-dimethylcarbamothioate (PubChem CID 89417667) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is S-[4-(3-methyl-4-nitrophenoxy)phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-(3-methyl-4-nitrophenoxy)phenyl] N,N-dimethylcarbamothioate
PubChem CID89417667
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC NameS-[4-(3-methyl-4-nitrophenoxy)phenyl] N,N-dimethylcarbamothioate
SMILESCc1cc(Oc2ccc(SC(=O)N(C)C)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O4S/c1-11-10-13(6-9-15(11)18(20)21)22-12-4-7-14(8-5-12)23-16(19)17(2)3/h4-10H,1-3H3
InChIKeyYNLYLGXBWWULKH-UHFFFAOYSA-N
XLogP4.47
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 54.47
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': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3-methyl-4-nitrophenoxy)benzoate
CID 60980580
2-methyl-4-(3-methylphenoxy)-1-nitrobenzene
CID 21071560
[5-(3,4-dimethylphenoxy)-2-nitrophenyl]-methylcarbamic acid
CID 68662317
5-(3-methyl-4-nitrophenoxy)pyridine-3-carboxylic acid
CID 63851888
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
N,N-dimethyl-2-nitro-5-(3,4,5-trimethylphenoxy)aniline
CID 21137771
3-(3-methyl-4-nitrophenoxy)pyridine
CID 19042898
N-methyl-2-(3-methyl-4-nitrophenoxy)-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 8647928
4-(3-methyl-4-nitrophenoxy)pyridin-2-amine
CID 23153294
5-bromo-2-(3-methyl-4-nitrophenoxy)benzoic acid
CID 114896153
5-(3-methyl-4-nitrophenoxy)pyridin-3-amine
CID 104536614
methyl-[5-(3-methylphenoxy)-2-nitrophenyl]carbamic acid
CID 68661458

Frequently Asked Questions

What is the IUPAC name of S-[4-(3-methyl-4-nitrophenoxy)phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-(3-methyl-4-nitrophenoxy)phenyl] N,N-dimethylcarbamothioate (CID 89417667) is S-[4-(3-methyl-4-nitrophenoxy)phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-(3-methyl-4-nitrophenoxy)phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-(3-methyl-4-nitrophenoxy)phenyl] N,N-dimethylcarbamothioate is Cc1cc(Oc2ccc(SC(=O)N(C)C)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of S-[4-(3-methyl-4-nitrophenoxy)phenyl] N,N-dimethylcarbamothioate?
The InChIKey is YNLYLGXBWWULKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-11-10-13(6-9-15(11)18(20)21)22-12-4-7-14(8-5-12)23-16(19)17(2)3/h4-10H,1-3H3.
What are the key properties of S-[4-(3-methyl-4-nitrophenoxy)phenyl] N,N-dimethylcarbamothioate?
S-[4-(3-methyl-4-nitrophenoxy)phenyl] N,N-dimethylcarbamothioate has a molecular weight of 332.38 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(3-methyl-4-nitrophenoxy)phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 89417667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).