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

C15H15BrN2S — CID 9234877

IUPAC1-(3-bromophenyl)-3-(2,6-dimethylphenyl)thiourea
SMILESCc1cccc(C)c1NC(=S)Nc1cccc(Br)c1
InChIInChI=1S/C15H15BrN2S/c1-10-5-3-6-11(2)14(10)18-15(19)17-13-8-4-7-12(16)9-13/h3-9H,1-2H3,(H2,17,18,19)
InChIKeyJZKSYGUOOXNBEP-UHFFFAOYSA-N
MW335.27 g/mol
LogP4.87
Rot. Bonds2

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

1-(3-bromophenyl)-3-(2,6-dimethylphenyl)thiourea (PubChem CID 9234877) has the molecular formula C15H15BrN2S and a molecular weight of 335.27 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-(2,6-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-(2,6-dimethylphenyl)thiourea
PubChem CID9234877
Molecular FormulaC15H15BrN2S
Molecular Weight335.27 g/mol
Exact Mass334.01
IUPAC Name1-(3-bromophenyl)-3-(2,6-dimethylphenyl)thiourea
SMILESCc1cccc(C)c1NC(=S)Nc1cccc(Br)c1
InChIInChI=1S/C15H15BrN2S/c1-10-5-3-6-11(2)14(10)18-15(19)17-13-8-4-7-12(16)9-13/h3-9H,1-2H3,(H2,17,18,19)
InChIKeyJZKSYGUOOXNBEP-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-(3-methylphenyl)thiourea
CID 9234111
1-(4-bromophenyl)-3-(2,6-dimethylphenyl)thiourea
CID 3652631
1-(3-bromophenyl)-3-(3-methyl-2-pyridinyl)thiourea
CID 9234178
1-(2,6-dimethylphenyl)-3-(4-iodo-3-methylphenyl)thiourea
CID 23959784
1-(3-bromophenyl)-3-[(2-methylphenyl)-phenylmethyl]thiourea
CID 133215701
1-(3-bromophenyl)-3-[1-(2-methylphenyl)propyl]thiourea
CID 133218028
1-(3-bromophenyl)-3-[4-methyl-3-(methylsulfamoyl)phenyl]thiourea
CID 9237503
methyl 5-[(3-bromophenyl)carbamothioylamino]-3-methylthiophene-2-carboxylate
CID 9238604
1-(2,6-dimethylphenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 699953
1-(3-bromophenyl)-3-(2-ethyl-6-methylphenyl)urea
CID 108870117
1-(3-chloro-4-methoxyphenyl)-3-(2,6-dimethylphenyl)thiourea
CID 42993028
1-(3-bromophenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea
CID 9234986

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-(2,6-dimethylphenyl)thiourea?
The IUPAC name of 1-(3-bromophenyl)-3-(2,6-dimethylphenyl)thiourea (CID 9234877) is 1-(3-bromophenyl)-3-(2,6-dimethylphenyl)thiourea.
What is the SMILES notation for 1-(3-bromophenyl)-3-(2,6-dimethylphenyl)thiourea?
The canonical SMILES for 1-(3-bromophenyl)-3-(2,6-dimethylphenyl)thiourea is Cc1cccc(C)c1NC(=S)Nc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-(2,6-dimethylphenyl)thiourea?
The InChIKey is JZKSYGUOOXNBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2S/c1-10-5-3-6-11(2)14(10)18-15(19)17-13-8-4-7-12(16)9-13/h3-9H,1-2H3,(H2,17,18,19).
What are the key properties of 1-(3-bromophenyl)-3-(2,6-dimethylphenyl)thiourea?
1-(3-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-(3-bromophenyl)-3-(2,6-dimethylphenyl)thiourea is sourced from PubChem (CID 9234877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).