1-(4-bromo-3-methylphenyl)-3-phenylthiourea

C14H13BrN2S — CID 2234361

IUPAC1-(4-bromo-3-methylphenyl)-3-phenylthiourea
SMILESCc1cc(NC(=S)Nc2ccccc2)ccc1Br
InChIInChI=1S/C14H13BrN2S/c1-10-9-12(7-8-13(10)15)17-14(18)16-11-5-3-2-4-6-11/h2-9H,1H3,(H2,16,17,18)
InChIKeyRWDRODJHICCTIX-UHFFFAOYSA-N
MW321.24 g/mol
LogP4.57
Rot. Bonds2

About 1-(4-bromo-3-methylphenyl)-3-phenylthiourea

1-(4-bromo-3-methylphenyl)-3-phenylthiourea (PubChem CID 2234361) has the molecular formula C14H13BrN2S and a molecular weight of 321.24 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-phenylthiourea
PubChem CID2234361
Molecular FormulaC14H13BrN2S
Molecular Weight321.24 g/mol
Exact Mass320.00
IUPAC Name1-(4-bromo-3-methylphenyl)-3-phenylthiourea
SMILESCc1cc(NC(=S)Nc2ccccc2)ccc1Br
InChIInChI=1S/C14H13BrN2S/c1-10-9-12(7-8-13(10)15)17-14(18)16-11-5-3-2-4-6-11/h2-9H,1H3,(H2,16,17,18)
InChIKeyRWDRODJHICCTIX-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-bromo-3-methylphenyl)-3-phenylthiourea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-phenylthiourea (CID 2234361) is 1-(4-bromo-3-methylphenyl)-3-phenylthiourea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-phenylthiourea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-phenylthiourea is Cc1cc(NC(=S)Nc2ccccc2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-phenylthiourea?
The InChIKey is RWDRODJHICCTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2S/c1-10-9-12(7-8-13(10)15)17-14(18)16-11-5-3-2-4-6-11/h2-9H,1H3,(H2,16,17,18).
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-phenylthiourea?
1-(4-bromo-3-methylphenyl)-3-phenylthiourea 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-bromo-3-methylphenyl)-3-phenylthiourea is sourced from PubChem (CID 2234361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).