4-(3-methylbutoxy)-N-[(4-methylphenyl)methylcarbamothioyl]benzamide

C21H26N2O2S — CID 46762065

IUPAC4-(3-methylbutoxy)-N-[(4-methylphenyl)methylcarbamothioyl]benzamide
SMILESCc1ccc(CNC(=S)NC(=O)c2ccc(OCCC(C)C)cc2)cc1
InChIInChI=1S/C21H26N2O2S/c1-15(2)12-13-25-19-10-8-18(9-11-19)20(24)23-21(26)22-14-17-6-4-16(3)5-7-17/h4-11,15H,12-14H2,1-3H3,(H2,22,23,24,26)
InChIKeyXZKDSYAGTZENLO-UHFFFAOYSA-N
MW370.52 g/mol
LogP4.22
Rot. Bonds7

About 4-(3-methylbutoxy)-N-[(4-methylphenyl)methylcarbamothioyl]benzamide

4-(3-methylbutoxy)-N-[(4-methylphenyl)methylcarbamothioyl]benzamide (PubChem CID 46762065) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 4-(3-methylbutoxy)-N-[(4-methylphenyl)methylcarbamothioyl]benzamide.

Molecular Properties

Compound Name4-(3-methylbutoxy)-N-[(4-methylphenyl)methylcarbamothioyl]benzamide
PubChem CID46762065
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name4-(3-methylbutoxy)-N-[(4-methylphenyl)methylcarbamothioyl]benzamide
SMILESCc1ccc(CNC(=S)NC(=O)c2ccc(OCCC(C)C)cc2)cc1
InChIInChI=1S/C21H26N2O2S/c1-15(2)12-13-25-19-10-8-18(9-11-19)20(24)23-21(26)22-14-17-6-4-16(3)5-7-17/h4-11,15H,12-14H2,1-3H3,(H2,22,23,24,26)
InChIKeyXZKDSYAGTZENLO-UHFFFAOYSA-N
XLogP4.22
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 ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methylphenyl)methylcarbamothioyl]-4-propoxybenzamide
CID 46762058
4-methyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4950008
4-(3-methylbutoxy)-N-(propylcarbamothioyl)benzamide
CID 4949147
3-(3-methylbutoxy)-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911263
N-(benzylcarbamothioyl)-4-(2-methoxyethoxy)benzamide
CID 17353739
4-(3-methylbutoxy)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 43911086
N-(tert-butylcarbamothioyl)-4-(3-methylbutoxy)benzamide
CID 4949020
N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]-4-(2-phenylethoxy)benzamide
CID 54776867
4-heptoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911250
N-(butan-2-ylcarbamothioyl)-4-(3-methylbutoxy)benzamide
CID 17137482
4-hexoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
CID 17230544
methyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178604

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutoxy)-N-[(4-methylphenyl)methylcarbamothioyl]benzamide?
The IUPAC name of 4-(3-methylbutoxy)-N-[(4-methylphenyl)methylcarbamothioyl]benzamide (CID 46762065) is 4-(3-methylbutoxy)-N-[(4-methylphenyl)methylcarbamothioyl]benzamide.
What is the SMILES notation for 4-(3-methylbutoxy)-N-[(4-methylphenyl)methylcarbamothioyl]benzamide?
The canonical SMILES for 4-(3-methylbutoxy)-N-[(4-methylphenyl)methylcarbamothioyl]benzamide is Cc1ccc(CNC(=S)NC(=O)c2ccc(OCCC(C)C)cc2)cc1.
What is the InChIKey of 4-(3-methylbutoxy)-N-[(4-methylphenyl)methylcarbamothioyl]benzamide?
The InChIKey is XZKDSYAGTZENLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-15(2)12-13-25-19-10-8-18(9-11-19)20(24)23-21(26)22-14-17-6-4-16(3)5-7-17/h4-11,15H,12-14H2,1-3H3,(H2,22,23,24,26).
What are the key properties of 4-(3-methylbutoxy)-N-[(4-methylphenyl)methylcarbamothioyl]benzamide?
4-(3-methylbutoxy)-N-[(4-methylphenyl)methylcarbamothioyl]benzamide has a molecular weight of 370.52 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutoxy)-N-[(4-methylphenyl)methylcarbamothioyl]benzamide is sourced from PubChem (CID 46762065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).