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

C21H19BrN2S — CID 133215701

IUPAC1-(3-bromophenyl)-3-[(2-methylphenyl)-phenylmethyl]thiourea
SMILESCc1ccccc1C(NC(=S)Nc1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C21H19BrN2S/c1-15-8-5-6-13-19(15)20(16-9-3-2-4-10-16)24-21(25)23-18-12-7-11-17(22)14-18/h2-14,20H,1H3,(H2,23,24,25)
InChIKeyDZQJREHJJRSGTM-UHFFFAOYSA-N
MW411.37 g/mol
LogP5.83
Rot. Bonds4

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

1-(3-bromophenyl)-3-[(2-methylphenyl)-phenylmethyl]thiourea (PubChem CID 133215701) has the molecular formula C21H19BrN2S and a molecular weight of 411.37 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[(2-methylphenyl)-phenylmethyl]thiourea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[(2-methylphenyl)-phenylmethyl]thiourea
PubChem CID133215701
Molecular FormulaC21H19BrN2S
Molecular Weight411.37 g/mol
Exact Mass410.05
IUPAC Name1-(3-bromophenyl)-3-[(2-methylphenyl)-phenylmethyl]thiourea
SMILESCc1ccccc1C(NC(=S)Nc1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C21H19BrN2S/c1-15-8-5-6-13-19(15)20(16-9-3-2-4-10-16)24-21(25)23-18-12-7-11-17(22)14-18/h2-14,20H,1H3,(H2,23,24,25)
InChIKeyDZQJREHJJRSGTM-UHFFFAOYSA-N
XLogP5.83
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.37
LogP ≤ 55.83
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-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 100747302
1-[(R)-(2-methylphenyl)-phenylmethyl]-3-phenylthiourea
CID 92646547
1-(3-bromophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100726609
1-(3-fluorophenyl)-3-[(R)-(2-methylphenyl)-phenylmethyl]thiourea
CID 100658558
1-(3-fluorophenyl)-3-[(2-methylphenyl)-phenylmethyl]thiourea
CID 133215719
1-(3-bromophenyl)-3-[(R)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9236941
1-(3-bromophenyl)-3-[1-(2-methylphenyl)propyl]thiourea
CID 133218028
1-benzhydryl-3-(3-methylphenyl)thiourea
CID 19651934
1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[(S)-(2-methylphenyl)-phenylmethyl]thiourea
CID 100658733
1-(3-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216260
1-[(2-methylphenyl)-phenylmethyl]-3-pyridin-3-ylthiourea
CID 133215757
1-(3-chlorophenyl)-3-[(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 133218243

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[(2-methylphenyl)-phenylmethyl]thiourea?
The IUPAC name of 1-(3-bromophenyl)-3-[(2-methylphenyl)-phenylmethyl]thiourea (CID 133215701) is 1-(3-bromophenyl)-3-[(2-methylphenyl)-phenylmethyl]thiourea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[(2-methylphenyl)-phenylmethyl]thiourea?
The canonical SMILES for 1-(3-bromophenyl)-3-[(2-methylphenyl)-phenylmethyl]thiourea is Cc1ccccc1C(NC(=S)Nc1cccc(Br)c1)c1ccccc1.
What is the InChIKey of 1-(3-bromophenyl)-3-[(2-methylphenyl)-phenylmethyl]thiourea?
The InChIKey is DZQJREHJJRSGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2S/c1-15-8-5-6-13-19(15)20(16-9-3-2-4-10-16)24-21(25)23-18-12-7-11-17(22)14-18/h2-14,20H,1H3,(H2,23,24,25).
What are the key properties of 1-(3-bromophenyl)-3-[(2-methylphenyl)-phenylmethyl]thiourea?
1-(3-bromophenyl)-3-[(2-methylphenyl)-phenylmethyl]thiourea has a molecular weight of 411.37 g/mol, XLogP of 5.83, 4 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-methylphenyl)-phenylmethyl]thiourea is sourced from PubChem (CID 133215701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).