N-(3-methoxypropyl)-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide

C21H25N3O3S — CID 26164239

IUPACN-(3-methoxypropyl)-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
SMILESCOCCCNC(=O)c1cccc(NC(=S)NC(=O)Cc2ccccc2C)c1
InChIInChI=1S/C21H25N3O3S/c1-15-7-3-4-8-16(15)14-19(25)24-21(28)23-18-10-5-9-17(13-18)20(26)22-11-6-12-27-2/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H,22,26)(H2,23,24,25,28)
InChIKeyHDCWZHBOCCMQBF-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.82
Rot. Bonds8

About N-(3-methoxypropyl)-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide

N-(3-methoxypropyl)-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide (PubChem CID 26164239) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-(3-methoxypropyl)-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
PubChem CID26164239
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-(3-methoxypropyl)-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
SMILESCOCCCNC(=O)c1cccc(NC(=S)NC(=O)Cc2ccccc2C)c1
InChIInChI=1S/C21H25N3O3S/c1-15-7-3-4-8-16(15)14-19(25)24-21(28)23-18-10-5-9-17(13-18)20(26)22-11-6-12-27-2/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H,22,26)(H2,23,24,25,28)
InChIKeyHDCWZHBOCCMQBF-UHFFFAOYSA-N
XLogP2.82
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
CID 26164210
3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-propan-2-ylbenzamide
CID 26164149
3-[(4-bromobenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide
CID 54791466
N-(2-methoxyethyl)-3-(2-methylpropanoylcarbamothioylamino)benzamide
CID 17219277
N,N-diethyl-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
CID 26164133
N-(3-methoxypropyl)-4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzamide
CID 17205303
3-[(4-fluorobenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide
CID 26160748
N-(3-methoxypropyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 26160870
3-(hexanoylcarbamothioylamino)-N-(2-methoxyethyl)benzamide
CID 17219309
2-methyl-N-[3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]phenyl]propanamide
CID 26164125
N-(3-methoxypropyl)-3-[(3-nitrobenzoyl)carbamothioylamino]benzamide
CID 26160705
ethyl N-[3-(3-methoxypropylcarbamoyl)phenyl]carbamate
CID 29202825

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide?
The IUPAC name of N-(3-methoxypropyl)-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide (CID 26164239) is N-(3-methoxypropyl)-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide.
What is the SMILES notation for N-(3-methoxypropyl)-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide?
The canonical SMILES for N-(3-methoxypropyl)-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide is COCCCNC(=O)c1cccc(NC(=S)NC(=O)Cc2ccccc2C)c1.
What is the InChIKey of N-(3-methoxypropyl)-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide?
The InChIKey is HDCWZHBOCCMQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-15-7-3-4-8-16(15)14-19(25)24-21(28)23-18-10-5-9-17(13-18)20(26)22-11-6-12-27-2/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H,22,26)(H2,23,24,25,28).
What are the key properties of N-(3-methoxypropyl)-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide?
N-(3-methoxypropyl)-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide has a molecular weight of 399.52 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide is sourced from PubChem (CID 26164239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).