2-butoxy-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide

C21H26N2O2S — CID 4941620

IUPAC2-butoxy-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide
SMILESCCCCOc1ccccc1C(=O)NC(=S)Nc1c(C)cccc1CC
InChIInChI=1S/C21H26N2O2S/c1-4-6-14-25-18-13-8-7-12-17(18)20(24)23-21(26)22-19-15(3)10-9-11-16(19)5-2/h7-13H,4-6,14H2,1-3H3,(H2,22,23,24,26)
InChIKeyGSDNXZWQWYCDBV-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.86
Rot. Bonds7

About 2-butoxy-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide

2-butoxy-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide (PubChem CID 4941620) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 2-butoxy-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-butoxy-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide
PubChem CID4941620
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name2-butoxy-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide
SMILESCCCCOc1ccccc1C(=O)NC(=S)Nc1c(C)cccc1CC
InChIInChI=1S/C21H26N2O2S/c1-4-6-14-25-18-13-8-7-12-17(18)20(24)23-21(26)22-19-15(3)10-9-11-16(19)5-2/h7-13H,4-6,14H2,1-3H3,(H2,22,23,24,26)
InChIKeyGSDNXZWQWYCDBV-UHFFFAOYSA-N
XLogP4.86
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2-ethyl-6-methylphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948796
methyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate
CID 4941481
2-butoxy-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4941756
5-bromo-2-ethoxy-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide
CID 17353278
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
N-[(2-bromophenyl)carbamothioyl]-2-butoxybenzamide
CID 4941528
2-butoxy-N-[(3-chlorophenyl)carbamothioyl]benzamide
CID 4941315
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
ethyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate
CID 4941401
N-[(2-butoxyphenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17123102
2-butoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131066
2-butoxy-N-[[3-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17233260

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide?
The IUPAC name of 2-butoxy-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide (CID 4941620) is 2-butoxy-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-butoxy-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 2-butoxy-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide is CCCCOc1ccccc1C(=O)NC(=S)Nc1c(C)cccc1CC.
What is the InChIKey of 2-butoxy-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide?
The InChIKey is GSDNXZWQWYCDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-4-6-14-25-18-13-8-7-12-17(18)20(24)23-21(26)22-19-15(3)10-9-11-16(19)5-2/h7-13H,4-6,14H2,1-3H3,(H2,22,23,24,26).
What are the key properties of 2-butoxy-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide?
2-butoxy-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide has a molecular weight of 370.52 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 4941620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).