2-butoxy-N-[[3-(methylcarbamoyl)phenyl]carbamothioyl]benzamide

C20H23N3O3S — CID 17233260

IUPAC2-butoxy-N-[[3-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)NC)c1
InChIInChI=1S/C20H23N3O3S/c1-3-4-12-26-17-11-6-5-10-16(17)19(25)23-20(27)22-15-9-7-8-14(13-15)18(24)21-2/h5-11,13H,3-4,12H2,1-2H3,(H,21,24)(H2,22,23,25,27)
InChIKeyHZSXRKXVVPODLJ-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.35
Rot. Bonds7

About 2-butoxy-N-[[3-(methylcarbamoyl)phenyl]carbamothioyl]benzamide

2-butoxy-N-[[3-(methylcarbamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 17233260) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-butoxy-N-[[3-(methylcarbamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-butoxy-N-[[3-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
PubChem CID17233260
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name2-butoxy-N-[[3-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)NC)c1
InChIInChI=1S/C20H23N3O3S/c1-3-4-12-26-17-11-6-5-10-16(17)19(25)23-20(27)22-15-9-7-8-14(13-15)18(24)21-2/h5-11,13H,3-4,12H2,1-2H3,(H,21,24)(H2,22,23,25,27)
InChIKeyHZSXRKXVVPODLJ-UHFFFAOYSA-N
XLogP3.35
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.35
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

2-butoxy-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17197726
2-butoxy-N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 26159800
N-[(3-acetylphenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942527
N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17197260
2-butoxy-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide
CID 26168264
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide
CID 26159806
2-butoxy-N-[(3-chlorophenyl)carbamothioyl]benzamide
CID 4941315
2-hexoxy-N-[3-(methylcarbamoyl)phenyl]benzamide
CID 17233105
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide
CID 26159801
2-butoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26158696
N-[(3-ethoxyphenyl)carbamothioyl]-2-hexoxybenzamide
CID 17098395
methyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate
CID 4941481

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-[[3-(methylcarbamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-butoxy-N-[[3-(methylcarbamoyl)phenyl]carbamothioyl]benzamide (CID 17233260) is 2-butoxy-N-[[3-(methylcarbamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-butoxy-N-[[3-(methylcarbamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-butoxy-N-[[3-(methylcarbamoyl)phenyl]carbamothioyl]benzamide is CCCCOc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)NC)c1.
What is the InChIKey of 2-butoxy-N-[[3-(methylcarbamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is HZSXRKXVVPODLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-3-4-12-26-17-11-6-5-10-16(17)19(25)23-20(27)22-15-9-7-8-14(13-15)18(24)21-2/h5-11,13H,3-4,12H2,1-2H3,(H,21,24)(H2,22,23,25,27).
What are the key properties of 2-butoxy-N-[[3-(methylcarbamoyl)phenyl]carbamothioyl]benzamide?
2-butoxy-N-[[3-(methylcarbamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 385.49 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-[[3-(methylcarbamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17233260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).