N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide

C17H18N2O3S — CID 920459

IUPACN-[[3-(hydroxymethyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)NC(=S)Nc2cccc(CO)c2)c1
InChIInChI=1S/C17H18N2O3S/c1-12-4-2-7-15(8-12)22-11-16(21)19-17(23)18-14-6-3-5-13(9-14)10-20/h2-9,20H,10-11H2,1H3,(H2,18,19,21,23)
InChIKeyXWQBLMBQYYXMBT-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.38
Rot. Bonds5

About N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide

N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide (PubChem CID 920459) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[[3-(hydroxymethyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
PubChem CID920459
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC NameN-[[3-(hydroxymethyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)NC(=S)Nc2cccc(CO)c2)c1
InChIInChI=1S/C17H18N2O3S/c1-12-4-2-7-15(8-12)22-11-16(21)19-17(23)18-14-6-3-5-13(9-14)10-20/h2-9,20H,10-11H2,1H3,(H2,18,19,21,23)
InChIKeyXWQBLMBQYYXMBT-UHFFFAOYSA-N
XLogP2.38
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methylphenyl)carbamothioyl]-2-phenoxyacetamide
CID 769592
2-(4-chlorophenoxy)-N-[[3-(hydroxymethyl)phenyl]carbamothioyl]acetamide
CID 1014420
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 5090214
2-(2,4-dibromo-6-methylphenoxy)-N-[[3-(hydroxymethyl)phenyl]carbamothioyl]acetamide
CID 3362727
2-(3-methylphenoxy)-N-(3-methylphenyl)acetamide
CID 2787094
N-[3-(aminomethyl)phenyl]-2-(3-methylphenoxy)acetamide
CID 16783753
N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 3393533
N-[3-(hydroxymethyl)phenyl]-2-(4-methylphenoxy)acetamide
CID 60629869
2-(3-methylphenoxy)-N-(2-phenylethylcarbamothioyl)acetamide
CID 4659062
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 19167845
N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 884841
3-methyl-N-[[3-[(2-phenoxyacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17231611

Frequently Asked Questions

What is the IUPAC name of N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide?
The IUPAC name of N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide (CID 920459) is N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide.
What is the SMILES notation for N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide?
The canonical SMILES for N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide is Cc1cccc(OCC(=O)NC(=S)Nc2cccc(CO)c2)c1.
What is the InChIKey of N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide?
The InChIKey is XWQBLMBQYYXMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-12-4-2-7-15(8-12)22-11-16(21)19-17(23)18-14-6-3-5-13(9-14)10-20/h2-9,20H,10-11H2,1H3,(H2,18,19,21,23).
What are the key properties of N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide?
N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide has a molecular weight of 330.41 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide is sourced from PubChem (CID 920459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).