1-(2-acetylphenyl)-3-(4-methoxyphenyl)thiourea

C16H16N2O2S — CID 4848252

IUPAC1-(2-acetylphenyl)-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2ccccc2C(C)=O)cc1
InChIInChI=1S/C16H16N2O2S/c1-11(19)14-5-3-4-6-15(14)18-16(21)17-12-7-9-13(20-2)10-8-12/h3-10H,1-2H3,(H2,17,18,21)
InChIKeyXSQHPCOCBJZTLA-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.71
Rot. Bonds4

About 1-(2-acetylphenyl)-3-(4-methoxyphenyl)thiourea

1-(2-acetylphenyl)-3-(4-methoxyphenyl)thiourea (PubChem CID 4848252) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-(2-acetylphenyl)-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(2-acetylphenyl)-3-(4-methoxyphenyl)thiourea
PubChem CID4848252
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name1-(2-acetylphenyl)-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2ccccc2C(C)=O)cc1
InChIInChI=1S/C16H16N2O2S/c1-11(19)14-5-3-4-6-15(14)18-16(21)17-12-7-9-13(20-2)10-8-12/h3-10H,1-2H3,(H2,17,18,21)
InChIKeyXSQHPCOCBJZTLA-UHFFFAOYSA-N
XLogP3.71
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.71
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-acetylphenyl)-4-methoxybenzamide
CID 3509429
[2-(2-acetylanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9223006
1-(2-fluorophenyl)-3-[(4-methoxyphenyl)carbamothioylamino]thiourea
CID 8618338
2-cyano-N-[2-[[(4-methoxyphenyl)carbamothioylamino]carbamoyl]phenyl]acetamide
CID 168523506
N-(4-fluorophenyl)-2-[(4-methoxybenzoyl)amino]benzamide
CID 1307045
2-[(4-fluorobenzoyl)amino]-N-(4-methoxyphenyl)benzamide
CID 2227245
1-(2-benzoylphenyl)-3-(3-methoxyphenyl)thiourea
CID 19648798
1-(4-methoxyanilino)-3-phenylthiourea
CID 14147208
(E)-4-[2-[(4-methoxyphenyl)carbamoyl]anilino]-4-oxobut-2-enoic acid
CID 851884
2-[(4-carboxyphenyl)carbamothioylamino]benzoic acid
CID 110193653
N-(4-methoxyphenyl)-2-oxopropanethioamide
CID 15191748
methyl 2-methyl-3-(phenylcarbamothioylamino)benzoate
CID 971999

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetylphenyl)-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-(2-acetylphenyl)-3-(4-methoxyphenyl)thiourea (CID 4848252) is 1-(2-acetylphenyl)-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-(2-acetylphenyl)-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-(2-acetylphenyl)-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)Nc2ccccc2C(C)=O)cc1.
What is the InChIKey of 1-(2-acetylphenyl)-3-(4-methoxyphenyl)thiourea?
The InChIKey is XSQHPCOCBJZTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-11(19)14-5-3-4-6-15(14)18-16(21)17-12-7-9-13(20-2)10-8-12/h3-10H,1-2H3,(H2,17,18,21).
What are the key properties of 1-(2-acetylphenyl)-3-(4-methoxyphenyl)thiourea?
1-(2-acetylphenyl)-3-(4-methoxyphenyl)thiourea has a molecular weight of 300.38 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetylphenyl)-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 4848252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).