1-(4-acetylphenyl)-3-[3-(hydroxymethyl)phenyl]thiourea

C16H16N2O2S — CID 34555128

IUPAC1-(4-acetylphenyl)-3-[3-(hydroxymethyl)phenyl]thiourea
SMILESCC(=O)c1ccc(NC(=S)Nc2cccc(CO)c2)cc1
InChIInChI=1S/C16H16N2O2S/c1-11(20)13-5-7-14(8-6-13)17-16(21)18-15-4-2-3-12(9-15)10-19/h2-9,19H,10H2,1H3,(H2,17,18,21)
InChIKeyZHZPRQVYHGRWIH-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.19
Rot. Bonds4

About 1-(4-acetylphenyl)-3-[3-(hydroxymethyl)phenyl]thiourea

1-(4-acetylphenyl)-3-[3-(hydroxymethyl)phenyl]thiourea (PubChem CID 34555128) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[3-(hydroxymethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[3-(hydroxymethyl)phenyl]thiourea
PubChem CID34555128
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name1-(4-acetylphenyl)-3-[3-(hydroxymethyl)phenyl]thiourea
SMILESCC(=O)c1ccc(NC(=S)Nc2cccc(CO)c2)cc1
InChIInChI=1S/C16H16N2O2S/c1-11(20)13-5-7-14(8-6-13)17-16(21)18-15-4-2-3-12(9-15)10-19/h2-9,19H,10H2,1H3,(H2,17,18,21)
InChIKeyZHZPRQVYHGRWIH-UHFFFAOYSA-N
XLogP3.19
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetamidophenyl)-2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19317247
1-(4-acetylphenyl)-3-[3-(cyanomethylsulfanyl)phenyl]thiourea
CID 19318340
N'-[3-(hydroxymethyl)phenyl]-N-(4-methylphenyl)oxamide
CID 60659461
N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-2-phenylacetamide
CID 3305913
1-(3-acetylphenyl)-3-benzylthiourea
CID 839523
N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 1014339
1-(4-acetylphenyl)-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
CID 19058022
1-(3-acetylphenyl)-3-propylthiourea
CID 8626664
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-pyridin-4-ylacetamide
CID 19318230
N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide
CID 1014436
N-[3-(hydroxymethyl)phenyl]propanamide
CID 12959862
1-(4-aminophenyl)-3-[3-(hydroxymethyl)phenyl]urea
CID 57445000

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[3-(hydroxymethyl)phenyl]thiourea?
The IUPAC name of 1-(4-acetylphenyl)-3-[3-(hydroxymethyl)phenyl]thiourea (CID 34555128) is 1-(4-acetylphenyl)-3-[3-(hydroxymethyl)phenyl]thiourea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[3-(hydroxymethyl)phenyl]thiourea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[3-(hydroxymethyl)phenyl]thiourea is CC(=O)c1ccc(NC(=S)Nc2cccc(CO)c2)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[3-(hydroxymethyl)phenyl]thiourea?
The InChIKey is ZHZPRQVYHGRWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-11(20)13-5-7-14(8-6-13)17-16(21)18-15-4-2-3-12(9-15)10-19/h2-9,19H,10H2,1H3,(H2,17,18,21).
What are the key properties of 1-(4-acetylphenyl)-3-[3-(hydroxymethyl)phenyl]thiourea?
1-(4-acetylphenyl)-3-[3-(hydroxymethyl)phenyl]thiourea has a molecular weight of 300.38 g/mol, XLogP of 3.19, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[3-(hydroxymethyl)phenyl]thiourea is sourced from PubChem (CID 34555128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).