[4-hydroxy-3-methoxy-2-(2-methylphenyl)phenyl]methylthiourea

C16H18N2O2S — CID 87444701

IUPAC[4-hydroxy-3-methoxy-2-(2-methylphenyl)phenyl]methylthiourea
SMILESCOc1c(O)ccc(CNC(N)=S)c1-c1ccccc1C
InChIInChI=1S/C16H18N2O2S/c1-10-5-3-4-6-12(10)14-11(9-18-16(17)21)7-8-13(19)15(14)20-2/h3-8,19H,9H2,1-2H3,(H3,17,18,21)
InChIKeyKDWWEVVNWWZYKD-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.71
Rot. Bonds4

About [4-hydroxy-3-methoxy-2-(2-methylphenyl)phenyl]methylthiourea

[4-hydroxy-3-methoxy-2-(2-methylphenyl)phenyl]methylthiourea (PubChem CID 87444701) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is [4-hydroxy-3-methoxy-2-(2-methylphenyl)phenyl]methylthiourea.

Molecular Properties

Compound Name[4-hydroxy-3-methoxy-2-(2-methylphenyl)phenyl]methylthiourea
PubChem CID87444701
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name[4-hydroxy-3-methoxy-2-(2-methylphenyl)phenyl]methylthiourea
SMILESCOc1c(O)ccc(CNC(N)=S)c1-c1ccccc1C
InChIInChI=1S/C16H18N2O2S/c1-10-5-3-4-6-12(10)14-11(9-18-16(17)21)7-8-13(19)15(14)20-2/h3-8,19H,9H2,1-2H3,(H3,17,18,21)
InChIKeyKDWWEVVNWWZYKD-UHFFFAOYSA-N
XLogP2.71
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 [4-hydroxy-3-methoxy-2-(2-methylphenyl)phenyl]methylthiourea?
The IUPAC name of [4-hydroxy-3-methoxy-2-(2-methylphenyl)phenyl]methylthiourea (CID 87444701) is [4-hydroxy-3-methoxy-2-(2-methylphenyl)phenyl]methylthiourea.
What is the SMILES notation for [4-hydroxy-3-methoxy-2-(2-methylphenyl)phenyl]methylthiourea?
The canonical SMILES for [4-hydroxy-3-methoxy-2-(2-methylphenyl)phenyl]methylthiourea is COc1c(O)ccc(CNC(N)=S)c1-c1ccccc1C.
What is the InChIKey of [4-hydroxy-3-methoxy-2-(2-methylphenyl)phenyl]methylthiourea?
The InChIKey is KDWWEVVNWWZYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-10-5-3-4-6-12(10)14-11(9-18-16(17)21)7-8-13(19)15(14)20-2/h3-8,19H,9H2,1-2H3,(H3,17,18,21).
What are the key properties of [4-hydroxy-3-methoxy-2-(2-methylphenyl)phenyl]methylthiourea?
[4-hydroxy-3-methoxy-2-(2-methylphenyl)phenyl]methylthiourea has a molecular weight of 302.40 g/mol, XLogP of 2.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3-methoxy-2-(2-methylphenyl)phenyl]methylthiourea is sourced from PubChem (CID 87444701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).