3-(azidomethoxy)-N-[(3-benzamido-2-methylphenyl)carbamothioyl]-4,5-dimethoxybenzamide

C25H24N6O5S — CID 130413451

IUPAC3-(azidomethoxy)-N-[(3-benzamido-2-methylphenyl)carbamothioyl]-4,5-dimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2C)cc(OCN=[N+]=[N-])c1OC
InChIInChI=1S/C25H24N6O5S/c1-15-18(28-23(32)16-8-5-4-6-9-16)10-7-11-19(15)29-25(37)30-24(33)17-12-20(34-2)22(35-3)21(13-17)36-14-27-31-26/h4-13H,14H2,1-3H3,(H,28,32)(H2,29,30,33,37)
InChIKeyMQVCJOLHGAGCOE-UHFFFAOYSA-N
MW520.57 g/mol
LogP5.04
Rot. Bonds9

About 3-(azidomethoxy)-N-[(3-benzamido-2-methylphenyl)carbamothioyl]-4,5-dimethoxybenzamide

3-(azidomethoxy)-N-[(3-benzamido-2-methylphenyl)carbamothioyl]-4,5-dimethoxybenzamide (PubChem CID 130413451) has the molecular formula C25H24N6O5S and a molecular weight of 520.57 g/mol. Its IUPAC name is 3-(azidomethoxy)-N-[(3-benzamido-2-methylphenyl)carbamothioyl]-4,5-dimethoxybenzamide.

Molecular Properties

Compound Name3-(azidomethoxy)-N-[(3-benzamido-2-methylphenyl)carbamothioyl]-4,5-dimethoxybenzamide
PubChem CID130413451
Molecular FormulaC25H24N6O5S
Molecular Weight520.57 g/mol
Exact Mass520.15
IUPAC Name3-(azidomethoxy)-N-[(3-benzamido-2-methylphenyl)carbamothioyl]-4,5-dimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2C)cc(OCN=[N+]=[N-])c1OC
InChIInChI=1S/C25H24N6O5S/c1-15-18(28-23(32)16-8-5-4-6-9-16)10-7-11-19(15)29-25(37)30-24(33)17-12-20(34-2)22(35-3)21(13-17)36-14-27-31-26/h4-13H,14H2,1-3H3,(H,28,32)(H2,29,30,33,37)
InChIKeyMQVCJOLHGAGCOE-UHFFFAOYSA-N
XLogP5.04
TPSA146.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.57
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 46761554
3,4,5-triethoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1048249
3,4,5-trimethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 5172590
N-[(2,5-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139114
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5172592
N-[(2-cyanophenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5172361
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3934727
3,4,5-trimethoxy-N-[(2-nitrophenyl)carbamothioyl]benzamide
CID 2896473
N-[2-(benzamidocarbamoyl)phenyl]-3,4,5-trimethoxybenzamide
CID 126008715
3-methyl-4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688499
N-[(3-acetylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 2279251
N-[(4-ethoxy-2,5-dimethylphenyl)carbamothioyl]benzamide
CID 58910568

Frequently Asked Questions

What is the IUPAC name of 3-(azidomethoxy)-N-[(3-benzamido-2-methylphenyl)carbamothioyl]-4,5-dimethoxybenzamide?
The IUPAC name of 3-(azidomethoxy)-N-[(3-benzamido-2-methylphenyl)carbamothioyl]-4,5-dimethoxybenzamide (CID 130413451) is 3-(azidomethoxy)-N-[(3-benzamido-2-methylphenyl)carbamothioyl]-4,5-dimethoxybenzamide.
What is the SMILES notation for 3-(azidomethoxy)-N-[(3-benzamido-2-methylphenyl)carbamothioyl]-4,5-dimethoxybenzamide?
The canonical SMILES for 3-(azidomethoxy)-N-[(3-benzamido-2-methylphenyl)carbamothioyl]-4,5-dimethoxybenzamide is COc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2C)cc(OCN=[N+]=[N-])c1OC.
What is the InChIKey of 3-(azidomethoxy)-N-[(3-benzamido-2-methylphenyl)carbamothioyl]-4,5-dimethoxybenzamide?
The InChIKey is MQVCJOLHGAGCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O5S/c1-15-18(28-23(32)16-8-5-4-6-9-16)10-7-11-19(15)29-25(37)30-24(33)17-12-20(34-2)22(35-3)21(13-17)36-14-27-31-26/h4-13H,14H2,1-3H3,(H,28,32)(H2,29,30,33,37).
What are the key properties of 3-(azidomethoxy)-N-[(3-benzamido-2-methylphenyl)carbamothioyl]-4,5-dimethoxybenzamide?
3-(azidomethoxy)-N-[(3-benzamido-2-methylphenyl)carbamothioyl]-4,5-dimethoxybenzamide has a molecular weight of 520.57 g/mol, XLogP of 5.04, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azidomethoxy)-N-[(3-benzamido-2-methylphenyl)carbamothioyl]-4,5-dimethoxybenzamide is sourced from PubChem (CID 130413451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).