1-(4-bromophenyl)-3-(3-methylphenyl)thiourea

C14H13BrN2S — CID 977124

IUPAC1-(4-bromophenyl)-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C14H13BrN2S/c1-10-3-2-4-13(9-10)17-14(18)16-12-7-5-11(15)6-8-12/h2-9H,1H3,(H2,16,17,18)
InChIKeyZHXOPHDZULCEBH-UHFFFAOYSA-N
MW321.24 g/mol
LogP4.57
Rot. Bonds2

About 1-(4-bromophenyl)-3-(3-methylphenyl)thiourea

1-(4-bromophenyl)-3-(3-methylphenyl)thiourea (PubChem CID 977124) has the molecular formula C14H13BrN2S and a molecular weight of 321.24 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(3-methylphenyl)thiourea
PubChem CID977124
Molecular FormulaC14H13BrN2S
Molecular Weight321.24 g/mol
Exact Mass320.00
IUPAC Name1-(4-bromophenyl)-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C14H13BrN2S/c1-10-3-2-4-13(9-10)17-14(18)16-12-7-5-11(15)6-8-12/h2-9H,1H3,(H2,16,17,18)
InChIKeyZHXOPHDZULCEBH-UHFFFAOYSA-N
XLogP4.57
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-(3-methylphenyl)thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-(3-methylphenyl)thiourea (CID 977124) is 1-(4-bromophenyl)-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)Nc2ccc(Br)cc2)c1.
What is the InChIKey of 1-(4-bromophenyl)-3-(3-methylphenyl)thiourea?
The InChIKey is ZHXOPHDZULCEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2S/c1-10-3-2-4-13(9-10)17-14(18)16-12-7-5-11(15)6-8-12/h2-9H,1H3,(H2,16,17,18).
What are the key properties of 1-(4-bromophenyl)-3-(3-methylphenyl)thiourea?
1-(4-bromophenyl)-3-(3-methylphenyl)thiourea has a molecular weight of 321.24 g/mol, XLogP of 4.57, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 977124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).