N-[(4-methoxyphenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide

C22H28N2O2S — CID 54782759

IUPACN-[(4-methoxyphenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
SMILESCOc1ccc(CNC(=S)NC(=O)C(C)c2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C22H28N2O2S/c1-15(2)13-17-5-9-19(10-6-17)16(3)21(25)24-22(27)23-14-18-7-11-20(26-4)12-8-18/h5-12,15-16H,13-14H2,1-4H3,(H2,23,24,25,27)
InChIKeyXHGGFVQLVPSMBV-UHFFFAOYSA-N
MW384.55 g/mol
LogP4.19
Rot. Bonds7

About N-[(4-methoxyphenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide

N-[(4-methoxyphenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide (PubChem CID 54782759) has the molecular formula C22H28N2O2S and a molecular weight of 384.55 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
PubChem CID54782759
Molecular FormulaC22H28N2O2S
Molecular Weight384.55 g/mol
Exact Mass384.19
IUPAC NameN-[(4-methoxyphenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
SMILESCOc1ccc(CNC(=S)NC(=O)C(C)c2ccc(CC(C)C)cc2)cc1
InChIInChI=1S/C22H28N2O2S/c1-15(2)13-17-5-9-19(10-6-17)16(3)21(25)24-22(27)23-14-18-7-11-20(26-4)12-8-18/h5-12,15-16H,13-14H2,1-4H3,(H2,23,24,25,27)
InChIKeyXHGGFVQLVPSMBV-UHFFFAOYSA-N
XLogP4.19
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.19
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-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54785831
N-[(4-methoxyphenyl)methylcarbamothioyl]-4-propan-2-ylbenzamide
CID 17230602
N-[(2,4-dichlorophenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782762
N-benzyl-2-(4-methoxyphenyl)propanamide
CID 102432443
N-[(4-chlorophenyl)methyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 162646835
(2R)-N-[(4-methoxyphenyl)methylideneamino]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 793131
(2R)-N-(3,5-dimethoxyphenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 102377979
(2S)-N-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide
CID 894490
N-[(3-butan-2-yloxyphenyl)carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782472
1-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 972265
4-[2-(4-methoxyphenyl)propanoylamino]-5-phenylpentanoic acid
CID 120546722
N-[(2-ethyl-6-methylphenyl)carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782467

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide?
The IUPAC name of N-[(4-methoxyphenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide (CID 54782759) is N-[(4-methoxyphenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide?
The canonical SMILES for N-[(4-methoxyphenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide is COc1ccc(CNC(=S)NC(=O)C(C)c2ccc(CC(C)C)cc2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide?
The InChIKey is XHGGFVQLVPSMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S/c1-15(2)13-17-5-9-19(10-6-17)16(3)21(25)24-22(27)23-14-18-7-11-20(26-4)12-8-18/h5-12,15-16H,13-14H2,1-4H3,(H2,23,24,25,27).
What are the key properties of N-[(4-methoxyphenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide?
N-[(4-methoxyphenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide has a molecular weight of 384.55 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methylcarbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide is sourced from PubChem (CID 54782759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).