1-(4-bromophenyl)-3-(2,6-dimethylphenyl)thiourea

C15H15BrN2S — CID 3652631

IUPAC1-(4-bromophenyl)-3-(2,6-dimethylphenyl)thiourea
SMILESCc1cccc(C)c1NC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C15H15BrN2S/c1-10-4-3-5-11(2)14(10)18-15(19)17-13-8-6-12(16)7-9-13/h3-9H,1-2H3,(H2,17,18,19)
InChIKeyVIDBHAYXHMYUQF-UHFFFAOYSA-N
MW335.27 g/mol
LogP4.87
Rot. Bonds2

About 1-(4-bromophenyl)-3-(2,6-dimethylphenyl)thiourea

1-(4-bromophenyl)-3-(2,6-dimethylphenyl)thiourea (PubChem CID 3652631) has the molecular formula C15H15BrN2S and a molecular weight of 335.27 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(2,6-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(2,6-dimethylphenyl)thiourea
PubChem CID3652631
Molecular FormulaC15H15BrN2S
Molecular Weight335.27 g/mol
Exact Mass334.01
IUPAC Name1-(4-bromophenyl)-3-(2,6-dimethylphenyl)thiourea
SMILESCc1cccc(C)c1NC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C15H15BrN2S/c1-10-4-3-5-11(2)14(10)18-15(19)17-13-8-6-12(16)7-9-13/h3-9H,1-2H3,(H2,17,18,19)
InChIKeyVIDBHAYXHMYUQF-UHFFFAOYSA-N
XLogP4.87
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromophenyl)-3-(2,6-dimethylphenyl)thiourea
CID 9234877
1-(2,6-dimethylphenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 699953
1-(2,6-dimethylphenyl)-3-(4-iodo-3-methylphenyl)thiourea
CID 23959784
1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]thiourea
CID 18982691
1-(3-chloro-4-methoxyphenyl)-3-(2,6-dimethylphenyl)thiourea
CID 42993028
1-phenyl-3-(2,4,6-tribromophenyl)thiourea
CID 116507220
1-amino-3-(4-bromophenyl)thiourea
CID 2735617
1-(4-bromophenyl)-3-[4-[(2,4,6-trimethylphenyl)sulfamoyl]phenyl]thiourea
CID 19678818
1-(2,4-dibromo-6-fluorophenyl)-3-(4-methylphenyl)thiourea
CID 19679788
1-(4-bromophenyl)-3-(4-phenyldiazenylphenyl)thiourea
CID 5048508
1-(2,6-dimethylphenyl)-3-prop-2-enylthiourea
CID 5200101
1-(4-fluorophenyl)-3-(2,4,6-trimethylphenyl)thiourea
CID 3624960

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(2,6-dimethylphenyl)thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-(2,6-dimethylphenyl)thiourea (CID 3652631) is 1-(4-bromophenyl)-3-(2,6-dimethylphenyl)thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-(2,6-dimethylphenyl)thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-(2,6-dimethylphenyl)thiourea is Cc1cccc(C)c1NC(=S)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(2,6-dimethylphenyl)thiourea?
The InChIKey is VIDBHAYXHMYUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2S/c1-10-4-3-5-11(2)14(10)18-15(19)17-13-8-6-12(16)7-9-13/h3-9H,1-2H3,(H2,17,18,19).
What are the key properties of 1-(4-bromophenyl)-3-(2,6-dimethylphenyl)thiourea?
1-(4-bromophenyl)-3-(2,6-dimethylphenyl)thiourea has a molecular weight of 335.27 g/mol, XLogP of 4.87, 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-(2,6-dimethylphenyl)thiourea is sourced from PubChem (CID 3652631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).