N-[(4-methylphenyl)methylcarbamothioyl]-4-propoxybenzamide

C19H22N2O2S — CID 46762058

IUPACN-[(4-methylphenyl)methylcarbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)NCc2ccc(C)cc2)cc1
InChIInChI=1S/C19H22N2O2S/c1-3-12-23-17-10-8-16(9-11-17)18(22)21-19(24)20-13-15-6-4-14(2)5-7-15/h4-11H,3,12-13H2,1-2H3,(H2,20,21,22,24)
InChIKeyZUFDUYOZULAOJW-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.59
Rot. Bonds6

About N-[(4-methylphenyl)methylcarbamothioyl]-4-propoxybenzamide

N-[(4-methylphenyl)methylcarbamothioyl]-4-propoxybenzamide (PubChem CID 46762058) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is N-[(4-methylphenyl)methylcarbamothioyl]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methylcarbamothioyl]-4-propoxybenzamide
PubChem CID46762058
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC NameN-[(4-methylphenyl)methylcarbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)NCc2ccc(C)cc2)cc1
InChIInChI=1S/C19H22N2O2S/c1-3-12-23-17-10-8-16(9-11-17)18(22)21-19(24)20-13-15-6-4-14(2)5-7-15/h4-11H,3,12-13H2,1-2H3,(H2,20,21,22,24)
InChIKeyZUFDUYOZULAOJW-UHFFFAOYSA-N
XLogP3.59
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.59
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

4-(3-methylbutoxy)-N-[(4-methylphenyl)methylcarbamothioyl]benzamide
CID 46762065
4-hexoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
CID 17230544
N-(benzylcarbamothioyl)-4-heptoxybenzamide
CID 4950896
N-(benzylcarbamothioyl)-4-(2-methoxyethoxy)benzamide
CID 17353739
4-heptoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911250
N-(methylcarbamothioyl)-4-propoxybenzamide
CID 3665751
4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]benzamide
CID 54777257
1-[(4-butoxyphenyl)methyl]-3-[(4-propoxyphenyl)methyl]thiourea
CID 3095517
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-4-butoxybenzamide
CID 3951391
4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4934576
N-(ethylcarbamothioyl)-4-hexoxybenzamide
CID 4934176
N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]-4-methylbenzamide
CID 17340536

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methylcarbamothioyl]-4-propoxybenzamide?
The IUPAC name of N-[(4-methylphenyl)methylcarbamothioyl]-4-propoxybenzamide (CID 46762058) is N-[(4-methylphenyl)methylcarbamothioyl]-4-propoxybenzamide.
What is the SMILES notation for N-[(4-methylphenyl)methylcarbamothioyl]-4-propoxybenzamide?
The canonical SMILES for N-[(4-methylphenyl)methylcarbamothioyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NC(=S)NCc2ccc(C)cc2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methylcarbamothioyl]-4-propoxybenzamide?
The InChIKey is ZUFDUYOZULAOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-3-12-23-17-10-8-16(9-11-17)18(22)21-19(24)20-13-15-6-4-14(2)5-7-15/h4-11H,3,12-13H2,1-2H3,(H2,20,21,22,24).
What are the key properties of N-[(4-methylphenyl)methylcarbamothioyl]-4-propoxybenzamide?
N-[(4-methylphenyl)methylcarbamothioyl]-4-propoxybenzamide has a molecular weight of 342.46 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methylcarbamothioyl]-4-propoxybenzamide is sourced from PubChem (CID 46762058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).