3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-propan-2-ylbenzamide

C20H23N3O2S — CID 26164149

IUPAC3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-propan-2-ylbenzamide
SMILESCc1ccccc1CC(=O)NC(=S)Nc1cccc(C(=O)NC(C)C)c1
InChIInChI=1S/C20H23N3O2S/c1-13(2)21-19(25)16-9-6-10-17(11-16)22-20(26)23-18(24)12-15-8-5-4-7-14(15)3/h4-11,13H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26)
InChIKeyUJVFSWKFRXTURC-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.19
Rot. Bonds5

About 3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-propan-2-ylbenzamide

3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-propan-2-ylbenzamide (PubChem CID 26164149) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-propan-2-ylbenzamide
PubChem CID26164149
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-propan-2-ylbenzamide
SMILESCc1ccccc1CC(=O)NC(=S)Nc1cccc(C(=O)NC(C)C)c1
InChIInChI=1S/C20H23N3O2S/c1-13(2)21-19(25)16-9-6-10-17(11-16)22-20(26)23-18(24)12-15-8-5-4-7-14(15)3/h4-11,13H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26)
InChIKeyUJVFSWKFRXTURC-UHFFFAOYSA-N
XLogP3.19
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
CID 26164210
2-methyl-N-[3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]phenyl]propanamide
CID 26164125
N-(3-methoxypropyl)-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
CID 26164239
N,N-diethyl-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
CID 26164133
3-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide
CID 17197737
4-tert-butyl-N-[3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]phenyl]benzamide
CID 26164219
2-methyl-N-[3-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 17197346
3-(cyclopropanecarbonylcarbamothioylamino)-N-propan-2-ylbenzamide
CID 17197683
2-phenylethyl 4-oxo-4-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 17197716
3-[(3-ethoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 17197743
2-ethoxy-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17197719
4-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28639647

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-propan-2-ylbenzamide?
The IUPAC name of 3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-propan-2-ylbenzamide (CID 26164149) is 3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-propan-2-ylbenzamide is Cc1ccccc1CC(=O)NC(=S)Nc1cccc(C(=O)NC(C)C)c1.
What is the InChIKey of 3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-propan-2-ylbenzamide?
The InChIKey is UJVFSWKFRXTURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-13(2)21-19(25)16-9-6-10-17(11-16)22-20(26)23-18(24)12-15-8-5-4-7-14(15)3/h4-11,13H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26).
What are the key properties of 3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-propan-2-ylbenzamide?
3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-propan-2-ylbenzamide has a molecular weight of 369.49 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 26164149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).