3-methoxy-N-[(2-methyl-4-nitrophenyl)carbamothioyl]benzamide

C16H15N3O4S — CID 2902514

IUPAC3-methoxy-N-[(2-methyl-4-nitrophenyl)carbamothioyl]benzamide
SMILESCOc1cccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2C)c1
InChIInChI=1S/C16H15N3O4S/c1-10-8-12(19(21)22)6-7-14(10)17-16(24)18-15(20)11-4-3-5-13(9-11)23-2/h3-9H,1-2H3,(H2,17,18,20,24)
InChIKeyPUBYRFPEZCWRRW-UHFFFAOYSA-N
MW345.38 g/mol
LogP3.04
Rot. Bonds4

About 3-methoxy-N-[(2-methyl-4-nitrophenyl)carbamothioyl]benzamide

3-methoxy-N-[(2-methyl-4-nitrophenyl)carbamothioyl]benzamide (PubChem CID 2902514) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is 3-methoxy-N-[(2-methyl-4-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[(2-methyl-4-nitrophenyl)carbamothioyl]benzamide
PubChem CID2902514
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name3-methoxy-N-[(2-methyl-4-nitrophenyl)carbamothioyl]benzamide
SMILESCOc1cccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2C)c1
InChIInChI=1S/C16H15N3O4S/c1-10-8-12(19(21)22)6-7-14(10)17-16(24)18-15(20)11-4-3-5-13(9-11)23-2/h3-9H,1-2H3,(H2,17,18,20,24)
InChIKeyPUBYRFPEZCWRRW-UHFFFAOYSA-N
XLogP3.04
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 53.04
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(2-methyl-4-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 3-methoxy-N-[(2-methyl-4-nitrophenyl)carbamothioyl]benzamide (CID 2902514) is 3-methoxy-N-[(2-methyl-4-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[(2-methyl-4-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-methoxy-N-[(2-methyl-4-nitrophenyl)carbamothioyl]benzamide is COc1cccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2C)c1.
What is the InChIKey of 3-methoxy-N-[(2-methyl-4-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is PUBYRFPEZCWRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-10-8-12(19(21)22)6-7-14(10)17-16(24)18-15(20)11-4-3-5-13(9-11)23-2/h3-9H,1-2H3,(H2,17,18,20,24).
What are the key properties of 3-methoxy-N-[(2-methyl-4-nitrophenyl)carbamothioyl]benzamide?
3-methoxy-N-[(2-methyl-4-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 345.38 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[(2-methyl-4-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 2902514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).