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

C17H17N3O6S — CID 2896473

IUPAC3,4,5-trimethoxy-N-[(2-nitrophenyl)carbamothioyl]benzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2ccccc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C17H17N3O6S/c1-24-13-8-10(9-14(25-2)15(13)26-3)16(21)19-17(27)18-11-6-4-5-7-12(11)20(22)23/h4-9H,1-3H3,(H2,18,19,21,27)
InChIKeyYQFSMKLOBQNDOK-UHFFFAOYSA-N
MW391.41 g/mol
LogP2.75
Rot. Bonds6

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

3,4,5-trimethoxy-N-[(2-nitrophenyl)carbamothioyl]benzamide (PubChem CID 2896473) has the molecular formula C17H17N3O6S and a molecular weight of 391.41 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[(2-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[(2-nitrophenyl)carbamothioyl]benzamide
PubChem CID2896473
Molecular FormulaC17H17N3O6S
Molecular Weight391.41 g/mol
Exact Mass391.08
IUPAC Name3,4,5-trimethoxy-N-[(2-nitrophenyl)carbamothioyl]benzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2ccccc2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C17H17N3O6S/c1-24-13-8-10(9-14(25-2)15(13)26-3)16(21)19-17(27)18-11-6-4-5-7-12(11)20(22)23/h4-9H,1-3H3,(H2,18,19,21,27)
InChIKeyYQFSMKLOBQNDOK-UHFFFAOYSA-N
XLogP2.75
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 52.75
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-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 5172590
N-[(2-cyanophenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5172361
4-bromo-N-[(2-nitrophenyl)carbamothioyl]benzamide
CID 2893880
3-bromo-4-methoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 3261815
3,4-dimethoxy-5-nitro-N-phenylbenzamide
CID 19743065
3,4,5-trimethoxy-N-[2-nitro-4-(3,4,5-trimethoxyphenyl)phenyl]benzamide
CID 56945197
2-nitro-N-[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]aniline
CID 6006376
3,4,5-trimethoxy-N-(2-methyl-6-nitrophenyl)benzamide
CID 45051049
N-[(4,5-dimethyl-2-nitrophenyl)carbamothioyl]benzamide
CID 2940908
N-[(2,5-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139114
2,3,4-trimethoxy-N-(2-nitrophenyl)benzamide
CID 38112763
N-[(2-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3912695

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[(2-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[(2-nitrophenyl)carbamothioyl]benzamide (CID 2896473) is 3,4,5-trimethoxy-N-[(2-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[(2-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[(2-nitrophenyl)carbamothioyl]benzamide is COc1cc(C(=O)NC(=S)Nc2ccccc2[N+](=O)[O-])cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[(2-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is YQFSMKLOBQNDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6S/c1-24-13-8-10(9-14(25-2)15(13)26-3)16(21)19-17(27)18-11-6-4-5-7-12(11)20(22)23/h4-9H,1-3H3,(H2,18,19,21,27).
What are the key properties of 3,4,5-trimethoxy-N-[(2-nitrophenyl)carbamothioyl]benzamide?
3,4,5-trimethoxy-N-[(2-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 391.41 g/mol, XLogP of 2.75, 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-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 2896473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).