3,4,5-trimethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide

C18H19N3O6S — CID 5172590

IUPAC3,4,5-trimethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2C)cc(OC)c1OC
InChIInChI=1S/C18H19N3O6S/c1-10-12(6-5-7-13(10)21(23)24)19-18(28)20-17(22)11-8-14(25-2)16(27-4)15(9-11)26-3/h5-9H,1-4H3,(H2,19,20,22,28)
InChIKeySGVFEUMSJVJWEQ-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.06
Rot. Bonds6

About 3,4,5-trimethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide

3,4,5-trimethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide (PubChem CID 5172590) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
PubChem CID5172590
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC Name3,4,5-trimethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2C)cc(OC)c1OC
InChIInChI=1S/C18H19N3O6S/c1-10-12(6-5-7-13(10)21(23)24)19-18(28)20-17(22)11-8-14(25-2)16(27-4)15(9-11)26-3/h5-9H,1-4H3,(H2,19,20,22,28)
InChIKeySGVFEUMSJVJWEQ-UHFFFAOYSA-N
XLogP3.06
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3,4,5-trimethoxy-N-[(2-nitrophenyl)carbamothioyl]benzamide
CID 2896473
3-bromo-4-methoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 3261815
3-fluoro-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 17099522
4-tert-butyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 3385860
4-ethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 4948861
N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 46761554
N-[(2-methyl-3-nitrophenyl)carbamothioyl]-4-phenylmethoxybenzamide
CID 22777618
3,4,5-trimethoxy-N-(2-methyl-6-nitrophenyl)benzamide
CID 45051049
N-[(2-cyanophenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5172361
3-iodo-4-methoxy-N-(2-methyl-3-nitrophenyl)benzamide
CID 5186267
2-(2-methyl-3-nitroanilino)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 26525399
4-ethoxy-3-methoxy-N-(2-methyl-3-nitrophenyl)benzamide
CID 9394635

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide (CID 5172590) is 3,4,5-trimethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide is COc1cc(C(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2C)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is SGVFEUMSJVJWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6S/c1-10-12(6-5-7-13(10)21(23)24)19-18(28)20-17(22)11-8-14(25-2)16(27-4)15(9-11)26-3/h5-9H,1-4H3,(H2,19,20,22,28).
What are the key properties of 3,4,5-trimethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide?
3,4,5-trimethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 405.43 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 5172590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).