3-butoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide

C21H26N2O2S — CID 4957024

IUPAC3-butoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2c(C)cc(C)cc2C)c1
InChIInChI=1S/C21H26N2O2S/c1-5-6-10-25-18-9-7-8-17(13-18)20(24)23-21(26)22-19-15(3)11-14(2)12-16(19)4/h7-9,11-13H,5-6,10H2,1-4H3,(H2,22,23,24,26)
InChIKeySKERKIXRJVGLGE-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.92
Rot. Bonds6

About 3-butoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide

3-butoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide (PubChem CID 4957024) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 3-butoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-butoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
PubChem CID4957024
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name3-butoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2c(C)cc(C)cc2C)c1
InChIInChI=1S/C21H26N2O2S/c1-5-6-10-25-18-9-7-8-17(13-18)20(24)23-21(26)22-19-15(3)11-14(2)12-16(19)4/h7-9,11-13H,5-6,10H2,1-4H3,(H2,22,23,24,26)
InChIKeySKERKIXRJVGLGE-UHFFFAOYSA-N
XLogP4.92
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.92
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

3-(2-ethoxyethoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 17139839
3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17340591
N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide
CID 17235751
3-butoxy-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 28642948
3-[(3-butoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17230964
N-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955369
3-butoxy-N-[(5-chloro-2-methoxyphenyl)carbamothioyl]benzamide
CID 2174385
3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 29079757
2-[(3-butoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4957132
N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-3-propoxybenzamide
CID 23096364
4-(2-phenylethoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 4956835
3-(2-ethoxyethoxy)-N-[(2-ethyl-6-methylphenyl)carbamothioyl]benzamide
CID 17139933

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-butoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide (CID 4957024) is 3-butoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-butoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-butoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide is CCCCOc1cccc(C(=O)NC(=S)Nc2c(C)cc(C)cc2C)c1.
What is the InChIKey of 3-butoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide?
The InChIKey is SKERKIXRJVGLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-5-6-10-25-18-9-7-8-17(13-18)20(24)23-21(26)22-19-15(3)11-14(2)12-16(19)4/h7-9,11-13H,5-6,10H2,1-4H3,(H2,22,23,24,26).
What are the key properties of 3-butoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide?
3-butoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide has a molecular weight of 370.52 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 4957024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).