methyl 4-(dimethylcarbamothioylsulfanyl)-3-nitrobenzoate

C11H12N2O4S2 — CID 139794620

IUPACmethyl 4-(dimethylcarbamothioylsulfanyl)-3-nitrobenzoate
SMILESCOC(=O)c1ccc(SC(=S)N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O4S2/c1-12(2)11(18)19-9-5-4-7(10(14)17-3)6-8(9)13(15)16/h4-6H,1-3H3
InChIKeyFHIYGNYZPNGBSK-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.32
Rot. Bonds3

About methyl 4-(dimethylcarbamothioylsulfanyl)-3-nitrobenzoate

methyl 4-(dimethylcarbamothioylsulfanyl)-3-nitrobenzoate (PubChem CID 139794620) has the molecular formula C11H12N2O4S2 and a molecular weight of 300.36 g/mol. Its IUPAC name is methyl 4-(dimethylcarbamothioylsulfanyl)-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-(dimethylcarbamothioylsulfanyl)-3-nitrobenzoate
PubChem CID139794620
Molecular FormulaC11H12N2O4S2
Molecular Weight300.36 g/mol
Exact Mass300.02
IUPAC Namemethyl 4-(dimethylcarbamothioylsulfanyl)-3-nitrobenzoate
SMILESCOC(=O)c1ccc(SC(=S)N(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O4S2/c1-12(2)11(18)19-9-5-4-7(10(14)17-3)6-8(9)13(15)16/h4-6H,1-3H3
InChIKeyFHIYGNYZPNGBSK-UHFFFAOYSA-N
XLogP2.32
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(4-formyl-2-nitrophenyl) N,N-dimethylcarbamodithioate
CID 9111101
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CID 9111158
methyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
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methyl 4-fluoro-3-nitrobenzoate
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CID 56772758
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dimethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-nitrophenyl]sulfanylbenzene-1,4-dicarboxylate
CID 118368550
methyl 4-methyl-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]benzoate
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methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
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CID 19811345

Frequently Asked Questions

What is the IUPAC name of methyl 4-(dimethylcarbamothioylsulfanyl)-3-nitrobenzoate?
The IUPAC name of methyl 4-(dimethylcarbamothioylsulfanyl)-3-nitrobenzoate (CID 139794620) is methyl 4-(dimethylcarbamothioylsulfanyl)-3-nitrobenzoate.
What is the SMILES notation for methyl 4-(dimethylcarbamothioylsulfanyl)-3-nitrobenzoate?
The canonical SMILES for methyl 4-(dimethylcarbamothioylsulfanyl)-3-nitrobenzoate is COC(=O)c1ccc(SC(=S)N(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-(dimethylcarbamothioylsulfanyl)-3-nitrobenzoate?
The InChIKey is FHIYGNYZPNGBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4S2/c1-12(2)11(18)19-9-5-4-7(10(14)17-3)6-8(9)13(15)16/h4-6H,1-3H3.
What are the key properties of methyl 4-(dimethylcarbamothioylsulfanyl)-3-nitrobenzoate?
methyl 4-(dimethylcarbamothioylsulfanyl)-3-nitrobenzoate has a molecular weight of 300.36 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(dimethylcarbamothioylsulfanyl)-3-nitrobenzoate is sourced from PubChem (CID 139794620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).