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

C21H19BrN2S — CID 3772875

IUPAC1-benzhydryl-3-[(2-bromophenyl)methyl]thiourea
SMILESS=C(NCc1ccccc1Br)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H19BrN2S/c22-19-14-8-7-13-18(19)15-23-21(25)24-20(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,20H,15H2,(H2,23,24,25)
InChIKeyJUTYJTQFMYAYBG-UHFFFAOYSA-N
MW411.37 g/mol
LogP5.20
Rot. Bonds5

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

1-benzhydryl-3-[(2-bromophenyl)methyl]thiourea (PubChem CID 3772875) has the molecular formula C21H19BrN2S and a molecular weight of 411.37 g/mol. Its IUPAC name is 1-benzhydryl-3-[(2-bromophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-benzhydryl-3-[(2-bromophenyl)methyl]thiourea
PubChem CID3772875
Molecular FormulaC21H19BrN2S
Molecular Weight411.37 g/mol
Exact Mass410.05
IUPAC Name1-benzhydryl-3-[(2-bromophenyl)methyl]thiourea
SMILESS=C(NCc1ccccc1Br)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H19BrN2S/c22-19-14-8-7-13-18(19)15-23-21(25)24-20(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,20H,15H2,(H2,23,24,25)
InChIKeyJUTYJTQFMYAYBG-UHFFFAOYSA-N
XLogP5.20
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.37
LogP ≤ 55.20
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-[(2-bromophenyl)methyl]-3-(2-methylpropyl)thiourea
CID 115596908
1-ethyl-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea
CID 8696622
1-[(2-bromophenyl)methyl]-3-cyclopropylthiourea
CID 115596913
1-[(2-bromophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 3823326
2-[(2-bromophenyl)methylamino]-2-phenylethanol
CID 6613037
1-benzhydryl-3-[(4-methoxyphenyl)methyl]thiourea
CID 8618623
1-ethyl-3-[(4-methoxyphenyl)-phenylmethyl]thiourea
CID 2900428
1-benzhydryl-3-[3-[5-[3-(benzhydrylcarbamothioylamino)propylamino]pentylamino]propyl]thiourea;dihydrochloride
CID 127049225
1-benzhydryl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19651956
(Z)-N-benzhydryl-3-[(2-bromophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108840575
N-[(2-bromophenyl)methyl]acetamide
CID 2824953
1-benzhydryl-3-[1-(4-bromophenyl)ethyl]thiourea
CID 3304972

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[(2-bromophenyl)methyl]thiourea?
The IUPAC name of 1-benzhydryl-3-[(2-bromophenyl)methyl]thiourea (CID 3772875) is 1-benzhydryl-3-[(2-bromophenyl)methyl]thiourea.
What is the SMILES notation for 1-benzhydryl-3-[(2-bromophenyl)methyl]thiourea?
The canonical SMILES for 1-benzhydryl-3-[(2-bromophenyl)methyl]thiourea is S=C(NCc1ccccc1Br)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-3-[(2-bromophenyl)methyl]thiourea?
The InChIKey is JUTYJTQFMYAYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2S/c22-19-14-8-7-13-18(19)15-23-21(25)24-20(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,20H,15H2,(H2,23,24,25).
What are the key properties of 1-benzhydryl-3-[(2-bromophenyl)methyl]thiourea?
1-benzhydryl-3-[(2-bromophenyl)methyl]thiourea has a molecular weight of 411.37 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[(2-bromophenyl)methyl]thiourea is sourced from PubChem (CID 3772875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).