1,3-bis(4-methoxyphenyl)thiourea

C15H16N2O2S — CID 706970

IUPAC1,3-bis(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C15H16N2O2S/c1-18-13-7-3-11(4-8-13)16-15(20)17-12-5-9-14(19-2)10-6-12/h3-10H,1-2H3,(H2,16,17,20)
InChIKeyRGRJEERVXALLTH-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.51
Rot. Bonds4

About 1,3-bis(4-methoxyphenyl)thiourea

1,3-bis(4-methoxyphenyl)thiourea (PubChem CID 706970) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 1,3-bis(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1,3-bis(4-methoxyphenyl)thiourea
PubChem CID706970
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name1,3-bis(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C15H16N2O2S/c1-18-13-7-3-11(4-8-13)16-15(20)17-12-5-9-14(19-2)10-6-12/h3-10H,1-2H3,(H2,16,17,20)
InChIKeyRGRJEERVXALLTH-UHFFFAOYSA-N
XLogP3.51
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.51
H-Bond Donors ≤ 52
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 1,3-bis(4-methoxyphenyl)thiourea?
The IUPAC name of 1,3-bis(4-methoxyphenyl)thiourea (CID 706970) is 1,3-bis(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1,3-bis(4-methoxyphenyl)thiourea?
The canonical SMILES for 1,3-bis(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)Nc2ccc(OC)cc2)cc1.
What is the InChIKey of 1,3-bis(4-methoxyphenyl)thiourea?
The InChIKey is RGRJEERVXALLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-18-13-7-3-11(4-8-13)16-15(20)17-12-5-9-14(19-2)10-6-12/h3-10H,1-2H3,(H2,16,17,20).
What are the key properties of 1,3-bis(4-methoxyphenyl)thiourea?
1,3-bis(4-methoxyphenyl)thiourea has a molecular weight of 288.37 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-methoxyphenyl)thiourea is sourced from PubChem (CID 706970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).