1-benzyl-3-[2-(hydroxymethyl)phenyl]thiourea

C15H16N2OS — CID 2462690

IUPAC1-benzyl-3-[2-(hydroxymethyl)phenyl]thiourea
SMILESOCc1ccccc1NC(=S)NCc1ccccc1
InChIInChI=1S/C15H16N2OS/c18-11-13-8-4-5-9-14(13)17-15(19)16-10-12-6-2-1-3-7-12/h1-9,18H,10-11H2,(H2,16,17,19)
InChIKeySUCHESOMWMKXCW-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.67
Rot. Bonds4

About 1-benzyl-3-[2-(hydroxymethyl)phenyl]thiourea

1-benzyl-3-[2-(hydroxymethyl)phenyl]thiourea (PubChem CID 2462690) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-benzyl-3-[2-(hydroxymethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[2-(hydroxymethyl)phenyl]thiourea
PubChem CID2462690
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name1-benzyl-3-[2-(hydroxymethyl)phenyl]thiourea
SMILESOCc1ccccc1NC(=S)NCc1ccccc1
InChIInChI=1S/C15H16N2OS/c18-11-13-8-4-5-9-14(13)17-15(19)16-10-12-6-2-1-3-7-12/h1-9,18H,10-11H2,(H2,16,17,19)
InChIKeySUCHESOMWMKXCW-UHFFFAOYSA-N
XLogP2.67
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(hydroxymethyl)phenyl]thiourea?
The IUPAC name of 1-benzyl-3-[2-(hydroxymethyl)phenyl]thiourea (CID 2462690) is 1-benzyl-3-[2-(hydroxymethyl)phenyl]thiourea.
What is the SMILES notation for 1-benzyl-3-[2-(hydroxymethyl)phenyl]thiourea?
The canonical SMILES for 1-benzyl-3-[2-(hydroxymethyl)phenyl]thiourea is OCc1ccccc1NC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[2-(hydroxymethyl)phenyl]thiourea?
The InChIKey is SUCHESOMWMKXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c18-11-13-8-4-5-9-14(13)17-15(19)16-10-12-6-2-1-3-7-12/h1-9,18H,10-11H2,(H2,16,17,19).
What are the key properties of 1-benzyl-3-[2-(hydroxymethyl)phenyl]thiourea?
1-benzyl-3-[2-(hydroxymethyl)phenyl]thiourea has a molecular weight of 272.37 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(hydroxymethyl)phenyl]thiourea is sourced from PubChem (CID 2462690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).