1-(4-bromo-2-fluorophenyl)-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea

C21H18BrFN2S — CID 100660810

IUPAC1-(4-bromo-2-fluorophenyl)-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea
SMILESCc1ccc([C@@H](NC(=S)Nc2ccc(Br)cc2F)c2ccccc2)cc1
InChIInChI=1S/C21H18BrFN2S/c1-14-7-9-16(10-8-14)20(15-5-3-2-4-6-15)25-21(26)24-19-12-11-17(22)13-18(19)23/h2-13,20H,1H3,(H2,24,25,26)/t20-/m0/s1
InChIKeyMXJPFDVMSZUWTB-FQEVSTJZSA-N
MW429.36 g/mol
LogP5.97
Rot. Bonds4

About 1-(4-bromo-2-fluorophenyl)-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea

1-(4-bromo-2-fluorophenyl)-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea (PubChem CID 100660810) has the molecular formula C21H18BrFN2S and a molecular weight of 429.36 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea
PubChem CID100660810
Molecular FormulaC21H18BrFN2S
Molecular Weight429.36 g/mol
Exact Mass428.04
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea
SMILESCc1ccc([C@@H](NC(=S)Nc2ccc(Br)cc2F)c2ccccc2)cc1
InChIInChI=1S/C21H18BrFN2S/c1-14-7-9-16(10-8-14)20(15-5-3-2-4-6-15)25-21(26)24-19-12-11-17(22)13-18(19)23/h2-13,20H,1H3,(H2,24,25,26)/t20-/m0/s1
InChIKeyMXJPFDVMSZUWTB-FQEVSTJZSA-N
XLogP5.97
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.36
LogP ≤ 55.97
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-(4-bromo-2-fluorophenyl)-3-[1-(4-methylphenyl)ethyl]thiourea
CID 133215276
1-(2-fluorophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100726835
1-(4-bromo-2-fluorophenyl)-3-[1-(2,4-dimethylphenyl)ethyl]thiourea
CID 133215384
1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 100670401
1-(4-bromo-2-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 133218127
1-(4-bromo-2-fluorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 100662341
1-(4-bromo-2-fluorophenyl)-3-[1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 133218202
1-(4-bromo-2-fluorophenyl)-3-butan-2-ylthiourea
CID 132783890
1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 100643161
1-(3-bromophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100726609
1-benzhydryl-3-(2-methylphenyl)thiourea
CID 8615084
1-benzhydryl-3-(3-methylphenyl)thiourea
CID 19651934

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea (CID 100660810) is 1-(4-bromo-2-fluorophenyl)-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea is Cc1ccc([C@@H](NC(=S)Nc2ccc(Br)cc2F)c2ccccc2)cc1.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea?
The InChIKey is MXJPFDVMSZUWTB-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H18BrFN2S/c1-14-7-9-16(10-8-14)20(15-5-3-2-4-6-15)25-21(26)24-19-12-11-17(22)13-18(19)23/h2-13,20H,1H3,(H2,24,25,26)/t20-/m0/s1.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea?
1-(4-bromo-2-fluorophenyl)-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea has a molecular weight of 429.36 g/mol, XLogP of 5.97, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea is sourced from PubChem (CID 100660810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).