3-(3-bromophenyl)-1-methyl-1-[(2-methylphenyl)methyl]thiourea

C16H17BrN2S — CID 9235525

IUPAC3-(3-bromophenyl)-1-methyl-1-[(2-methylphenyl)methyl]thiourea
SMILESCc1ccccc1CN(C)C(=S)Nc1cccc(Br)c1
InChIInChI=1S/C16H17BrN2S/c1-12-6-3-4-7-13(12)11-19(2)16(20)18-15-9-5-8-14(17)10-15/h3-10H,11H2,1-2H3,(H,18,20)
InChIKeyBOHQKGKHMKLGRB-UHFFFAOYSA-N
MW349.30 g/mol
LogP4.59
Rot. Bonds3

About 3-(3-bromophenyl)-1-methyl-1-[(2-methylphenyl)methyl]thiourea

3-(3-bromophenyl)-1-methyl-1-[(2-methylphenyl)methyl]thiourea (PubChem CID 9235525) has the molecular formula C16H17BrN2S and a molecular weight of 349.30 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-methyl-1-[(2-methylphenyl)methyl]thiourea.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-methyl-1-[(2-methylphenyl)methyl]thiourea
PubChem CID9235525
Molecular FormulaC16H17BrN2S
Molecular Weight349.30 g/mol
Exact Mass348.03
IUPAC Name3-(3-bromophenyl)-1-methyl-1-[(2-methylphenyl)methyl]thiourea
SMILESCc1ccccc1CN(C)C(=S)Nc1cccc(Br)c1
InChIInChI=1S/C16H17BrN2S/c1-12-6-3-4-7-13(12)11-19(2)16(20)18-15-9-5-8-14(17)10-15/h3-10H,11H2,1-2H3,(H,18,20)
InChIKeyBOHQKGKHMKLGRB-UHFFFAOYSA-N
XLogP4.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromophenyl)-2-(2-methylphenyl)acetamide
CID 24705879
1-[(2-bromophenyl)methyl]-3-(3-chloro-4-methylphenyl)-1-methylthiourea
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3-(3-bromophenyl)-1-[(2-ethyl-1-benzofuran-3-yl)methyl]-1-methylthiourea
CID 9241500
N-[3-[[methyl-[(2-methylphenyl)methyl]carbamoyl]amino]phenyl]acetamide
CID 86987874
1-methyl-1-[(2-methylphenyl)methyl]-3-propylthiourea
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1-methyl-3-(3-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]thiourea
CID 9214527
1-(3-bromophenyl)-3-(2,6-dimethylphenyl)thiourea
CID 9234877
1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea
CID 19454088
3-(3-bromophenyl)-1-methyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]thiourea
CID 9236248
3-(3,4-dimethylphenyl)-1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 8561944
3-(3,4-dichlorophenyl)-1-methyl-1-[(2-methylphenyl)methyl]urea
CID 24528577
1-(3-bromophenyl)-3-(3-methylphenyl)thiourea
CID 9234111

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-methyl-1-[(2-methylphenyl)methyl]thiourea?
The IUPAC name of 3-(3-bromophenyl)-1-methyl-1-[(2-methylphenyl)methyl]thiourea (CID 9235525) is 3-(3-bromophenyl)-1-methyl-1-[(2-methylphenyl)methyl]thiourea.
What is the SMILES notation for 3-(3-bromophenyl)-1-methyl-1-[(2-methylphenyl)methyl]thiourea?
The canonical SMILES for 3-(3-bromophenyl)-1-methyl-1-[(2-methylphenyl)methyl]thiourea is Cc1ccccc1CN(C)C(=S)Nc1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)-1-methyl-1-[(2-methylphenyl)methyl]thiourea?
The InChIKey is BOHQKGKHMKLGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2S/c1-12-6-3-4-7-13(12)11-19(2)16(20)18-15-9-5-8-14(17)10-15/h3-10H,11H2,1-2H3,(H,18,20).
What are the key properties of 3-(3-bromophenyl)-1-methyl-1-[(2-methylphenyl)methyl]thiourea?
3-(3-bromophenyl)-1-methyl-1-[(2-methylphenyl)methyl]thiourea has a molecular weight of 349.30 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-methyl-1-[(2-methylphenyl)methyl]thiourea is sourced from PubChem (CID 9235525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).