1-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]thiourea

C15H15BrN2OS — CID 1322556

IUPAC1-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C15H15BrN2OS/c1-19-14-8-2-11(3-9-14)10-17-15(20)18-13-6-4-12(16)5-7-13/h2-9H,10H2,1H3,(H2,17,18,20)
InChIKeySCNDHLLIIODXRN-UHFFFAOYSA-N
MW351.27 g/mol
LogP3.94
Rot. Bonds4

About 1-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]thiourea

1-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 1322556) has the molecular formula C15H15BrN2OS and a molecular weight of 351.27 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID1322556
Molecular FormulaC15H15BrN2OS
Molecular Weight351.27 g/mol
Exact Mass350.01
IUPAC Name1-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C15H15BrN2OS/c1-19-14-8-2-11(3-9-14)10-17-15(20)18-13-6-4-12(16)5-7-13/h2-9H,10H2,1H3,(H2,17,18,20)
InChIKeySCNDHLLIIODXRN-UHFFFAOYSA-N
XLogP3.94
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 53.94
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-bromophenyl)-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]thiourea (CID 1322556) is 1-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is SCNDHLLIIODXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2OS/c1-19-14-8-2-11(3-9-14)10-17-15(20)18-13-6-4-12(16)5-7-13/h2-9H,10H2,1H3,(H2,17,18,20).
What are the key properties of 1-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]thiourea?
1-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 351.27 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 1322556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).