1-(4-acetylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea

C17H18N2O2S — CID 19649551

IUPAC1-(4-acetylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea
SMILESCOc1ccccc1CNC(=S)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C17H18N2O2S/c1-12(20)13-7-9-15(10-8-13)19-17(22)18-11-14-5-3-4-6-16(14)21-2/h3-10H,11H2,1-2H3,(H2,18,19,22)
InChIKeyBLEBVGHGGKWLOX-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.38
Rot. Bonds5

About 1-(4-acetylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea

1-(4-acetylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea (PubChem CID 19649551) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea
PubChem CID19649551
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name1-(4-acetylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea
SMILESCOc1ccccc1CNC(=S)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C17H18N2O2S/c1-12(20)13-7-9-15(10-8-13)19-17(22)18-11-14-5-3-4-6-16(14)21-2/h3-10H,11H2,1-2H3,(H2,18,19,22)
InChIKeyBLEBVGHGGKWLOX-UHFFFAOYSA-N
XLogP3.38
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.38
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

1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea
CID 3836543
methyl 3-[(2-methoxyphenyl)methylcarbamothioylamino]benzoate
CID 100591236
1-[4-(cyanomethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea
CID 100591068
N'-(4-acetylphenyl)-N-[2-(2-methoxyphenyl)ethyl]oxamide
CID 86995908
N-[4-[[(2-methoxyphenyl)methylcarbamoylamino]methyl]phenyl]acetamide
CID 38206034
1-(3-acetylphenyl)-3-[2-(2-methoxyphenyl)ethyl]thiourea
CID 970948
1-(4-bromo-3-methylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 100591089
N-[(4-acetylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3347154
5-(4-acetylanilino)-N-[(2-methoxyphenyl)methyl]pyridine-2-carboxamide
CID 109190232
ethyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]-3-methylbenzoate
CID 100591277
4-hydrazinyl-N-[(2-methoxyphenyl)methyl]benzamide
CID 62236486
1-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 19649540

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-(4-acetylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea (CID 19649551) is 1-(4-acetylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea is COc1ccccc1CNC(=S)Nc1ccc(C(C)=O)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea?
The InChIKey is BLEBVGHGGKWLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-12(20)13-7-9-15(10-8-13)19-17(22)18-11-14-5-3-4-6-16(14)21-2/h3-10H,11H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-(4-acetylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea?
1-(4-acetylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea has a molecular weight of 314.41 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 19649551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).