1-benzhydryl-3-[1-(4-bromophenyl)ethyl]thiourea

C22H21BrN2S — CID 3304972

IUPAC1-benzhydryl-3-[1-(4-bromophenyl)ethyl]thiourea
SMILESCC(NC(=S)NC(c1ccccc1)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C22H21BrN2S/c1-16(17-12-14-20(23)15-13-17)24-22(26)25-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-16,21H,1H3,(H2,24,25,26)
InChIKeyUVZOGUAHPXKETE-UHFFFAOYSA-N
MW425.40 g/mol
LogP5.76
Rot. Bonds5

About 1-benzhydryl-3-[1-(4-bromophenyl)ethyl]thiourea

1-benzhydryl-3-[1-(4-bromophenyl)ethyl]thiourea (PubChem CID 3304972) has the molecular formula C22H21BrN2S and a molecular weight of 425.40 g/mol. Its IUPAC name is 1-benzhydryl-3-[1-(4-bromophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-benzhydryl-3-[1-(4-bromophenyl)ethyl]thiourea
PubChem CID3304972
Molecular FormulaC22H21BrN2S
Molecular Weight425.40 g/mol
Exact Mass424.06
IUPAC Name1-benzhydryl-3-[1-(4-bromophenyl)ethyl]thiourea
SMILESCC(NC(=S)NC(c1ccccc1)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C22H21BrN2S/c1-16(17-12-14-20(23)15-13-17)24-22(26)25-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-16,21H,1H3,(H2,24,25,26)
InChIKeyUVZOGUAHPXKETE-UHFFFAOYSA-N
XLogP5.76
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.40
LogP ≤ 55.76
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-bis[(1R)-1-phenylethyl]thiourea
CID 11818469
1-(1-phenylethyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675516
1-(1-phenylethyl)-3-propan-2-ylthiourea
CID 19649780
1-[(1S)-1-(4-phenylphenyl)ethyl]-3-propan-2-ylthiourea
CID 8903102
1-[(2S)-butan-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 101001984
2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-phenylacetamide
CID 81359115
1-[(1S)-1-(4-bromophenyl)ethyl]-3-propylthiourea
CID 8677112
N,N'-bis[(1S)-1-phenylethyl]ethanedithioamide
CID 101046425
1-[(1R)-1-phenylethyl]-3-[4-[[(1R)-1-phenylethyl]carbamothioylamino]phenyl]thiourea
CID 27527330
1-[(1S)-1-(4-bromophenyl)ethyl]-3-(3-methylphenyl)thiourea
CID 8654393
(2S)-2-[1-(4-bromophenyl)ethylamino]-2-phenylethanol
CID 103729730
2-[1-(4-bromophenyl)ethylamino]-2-phenylethanol
CID 55158261

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[1-(4-bromophenyl)ethyl]thiourea?
The IUPAC name of 1-benzhydryl-3-[1-(4-bromophenyl)ethyl]thiourea (CID 3304972) is 1-benzhydryl-3-[1-(4-bromophenyl)ethyl]thiourea.
What is the SMILES notation for 1-benzhydryl-3-[1-(4-bromophenyl)ethyl]thiourea?
The canonical SMILES for 1-benzhydryl-3-[1-(4-bromophenyl)ethyl]thiourea is CC(NC(=S)NC(c1ccccc1)c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 1-benzhydryl-3-[1-(4-bromophenyl)ethyl]thiourea?
The InChIKey is UVZOGUAHPXKETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2S/c1-16(17-12-14-20(23)15-13-17)24-22(26)25-21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-16,21H,1H3,(H2,24,25,26).
What are the key properties of 1-benzhydryl-3-[1-(4-bromophenyl)ethyl]thiourea?
1-benzhydryl-3-[1-(4-bromophenyl)ethyl]thiourea has a molecular weight of 425.40 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[1-(4-bromophenyl)ethyl]thiourea is sourced from PubChem (CID 3304972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).