1-(4-methoxyphenyl)-3-phenylthiourea

C14H14N2OS — CID 686507

IUPAC1-(4-methoxyphenyl)-3-phenylthiourea
SMILESCOc1ccc(NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C14H14N2OS/c1-17-13-9-7-12(8-10-13)16-14(18)15-11-5-3-2-4-6-11/h2-10H,1H3,(H2,15,16,18)
InChIKeyJMKRMQGOPWYOGL-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.50
Rot. Bonds3

About 1-(4-methoxyphenyl)-3-phenylthiourea

1-(4-methoxyphenyl)-3-phenylthiourea (PubChem CID 686507) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-phenylthiourea
PubChem CID686507
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name1-(4-methoxyphenyl)-3-phenylthiourea
SMILESCOc1ccc(NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C14H14N2OS/c1-17-13-9-7-12(8-10-13)16-14(18)15-11-5-3-2-4-6-11/h2-10H,1H3,(H2,15,16,18)
InChIKeyJMKRMQGOPWYOGL-UHFFFAOYSA-N
XLogP3.50
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.50
H-Bond Donors ≤ 52
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-(4-methoxyphenyl)-3-phenylthiourea?
The IUPAC name of 1-(4-methoxyphenyl)-3-phenylthiourea (CID 686507) is 1-(4-methoxyphenyl)-3-phenylthiourea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-phenylthiourea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-phenylthiourea is COc1ccc(NC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-phenylthiourea?
The InChIKey is JMKRMQGOPWYOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-17-13-9-7-12(8-10-13)16-14(18)15-11-5-3-2-4-6-11/h2-10H,1H3,(H2,15,16,18).
What are the key properties of 1-(4-methoxyphenyl)-3-phenylthiourea?
1-(4-methoxyphenyl)-3-phenylthiourea has a molecular weight of 258.35 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-phenylthiourea is sourced from PubChem (CID 686507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).