N-[(4-methoxyphenyl)methylcarbamothioyl]-4-propan-2-ylbenzamide

C19H22N2O2S — CID 17230602

IUPACN-[(4-methoxyphenyl)methylcarbamothioyl]-4-propan-2-ylbenzamide
SMILESCOc1ccc(CNC(=S)NC(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C19H22N2O2S/c1-13(2)15-6-8-16(9-7-15)18(22)21-19(24)20-12-14-4-10-17(23-3)11-5-14/h4-11,13H,12H2,1-3H3,(H2,20,21,22,24)
InChIKeyZHNPDVZRQVTTNY-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.62
Rot. Bonds5

About N-[(4-methoxyphenyl)methylcarbamothioyl]-4-propan-2-ylbenzamide

N-[(4-methoxyphenyl)methylcarbamothioyl]-4-propan-2-ylbenzamide (PubChem CID 17230602) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methylcarbamothioyl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methylcarbamothioyl]-4-propan-2-ylbenzamide
PubChem CID17230602
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC NameN-[(4-methoxyphenyl)methylcarbamothioyl]-4-propan-2-ylbenzamide
SMILESCOc1ccc(CNC(=S)NC(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C19H22N2O2S/c1-13(2)15-6-8-16(9-7-15)18(22)21-19(24)20-12-14-4-10-17(23-3)11-5-14/h4-11,13H,12H2,1-3H3,(H2,20,21,22,24)
InChIKeyZHNPDVZRQVTTNY-UHFFFAOYSA-N
XLogP3.62
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.62
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-(benzylcarbamothioyl)-4-methoxybenzamide
CID 920618
1-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 972265
4-hexoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
CID 17230544
4-[[(3,5-dimethoxybenzoyl)carbamothioylamino]methyl]benzoic acid
CID 28688527
N-[(4-methoxyphenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782759
1-[[4-(methoxymethyl)benzoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8637730
N-[(4-methoxyphenyl)methyl]-N'-(4-propan-2-ylphenyl)propanediamide
CID 108947063
N-(2-hydroxypropylcarbamothioyl)-4-propan-2-ylbenzamide
CID 17177805
4-(3-methylbutoxy)-N-[(4-methylphenyl)methylcarbamothioyl]benzamide
CID 46762065
N-[(4-methoxyphenyl)methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 1122194
N-(benzylcarbamothioyl)-4-(2-methoxyethoxy)benzamide
CID 17353739
3,4,5-trimethoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911196

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methylcarbamothioyl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[(4-methoxyphenyl)methylcarbamothioyl]-4-propan-2-ylbenzamide (CID 17230602) is N-[(4-methoxyphenyl)methylcarbamothioyl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methylcarbamothioyl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[(4-methoxyphenyl)methylcarbamothioyl]-4-propan-2-ylbenzamide is COc1ccc(CNC(=S)NC(=O)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methylcarbamothioyl]-4-propan-2-ylbenzamide?
The InChIKey is ZHNPDVZRQVTTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-13(2)15-6-8-16(9-7-15)18(22)21-19(24)20-12-14-4-10-17(23-3)11-5-14/h4-11,13H,12H2,1-3H3,(H2,20,21,22,24).
What are the key properties of N-[(4-methoxyphenyl)methylcarbamothioyl]-4-propan-2-ylbenzamide?
N-[(4-methoxyphenyl)methylcarbamothioyl]-4-propan-2-ylbenzamide has a molecular weight of 342.46 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methylcarbamothioyl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 17230602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).