1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(2-methylphenyl)ethyl]thiourea

C16H16BrClN2S — CID 100744119

IUPAC1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(2-methylphenyl)ethyl]thiourea
SMILESCc1ccccc1[C@H](C)NC(=S)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C16H16BrClN2S/c1-10-5-3-4-6-13(10)11(2)19-16(21)20-12-7-8-14(17)15(18)9-12/h3-9,11H,1-2H3,(H2,19,20,21)/t11-/m0/s1
InChIKeyDDHSMRUCAUJDTO-NSHDSACASA-N
MW383.74 g/mol
LogP5.46
Rot. Bonds3

About 1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(2-methylphenyl)ethyl]thiourea

1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(2-methylphenyl)ethyl]thiourea (PubChem CID 100744119) has the molecular formula C16H16BrClN2S and a molecular weight of 383.74 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(2-methylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(2-methylphenyl)ethyl]thiourea
PubChem CID100744119
Molecular FormulaC16H16BrClN2S
Molecular Weight383.74 g/mol
Exact Mass381.99
IUPAC Name1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(2-methylphenyl)ethyl]thiourea
SMILESCc1ccccc1[C@H](C)NC(=S)Nc1ccc(Br)c(Cl)c1
InChIInChI=1S/C16H16BrClN2S/c1-10-5-3-4-6-13(10)11(2)19-16(21)20-12-7-8-14(17)15(18)9-12/h3-9,11H,1-2H3,(H2,19,20,21)/t11-/m0/s1
InChIKeyDDHSMRUCAUJDTO-NSHDSACASA-N
XLogP5.46
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.74
LogP ≤ 55.46
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-chlorophenyl)-3-[1-(2-methylphenyl)ethyl]thiourea
CID 133217013
1-(4-bromo-3-chlorophenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 100706550
1-(4-bromo-3-chlorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 100654365
ethyl 2-chloro-4-[1-(2-methylphenyl)ethylcarbamothioylamino]benzoate
CID 133217048
1-(4-bromo-3-chlorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
CID 5177265
1-(4-bromo-3-chlorophenyl)-3-[(2S)-butan-2-yl]thiourea
CID 100581419
1-(4-bromo-3-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 100747585
1-(4-bromo-3-methylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 100745811
1-(4-bromo-3-methylphenyl)-3-[(1R)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 100670113
1-[(1S)-1-(2-bromophenyl)ethyl]-3-(4-methylphenyl)thiourea
CID 8654833
1-(3-chloro-4-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 133218118
1-(4-bromo-3-methylphenyl)-3-[1-(2-methylphenyl)propyl]thiourea
CID 133218044

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(2-methylphenyl)ethyl]thiourea?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(2-methylphenyl)ethyl]thiourea (CID 100744119) is 1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(2-methylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(2-methylphenyl)ethyl]thiourea?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(2-methylphenyl)ethyl]thiourea is Cc1ccccc1[C@H](C)NC(=S)Nc1ccc(Br)c(Cl)c1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(2-methylphenyl)ethyl]thiourea?
The InChIKey is DDHSMRUCAUJDTO-NSHDSACASA-N. The full InChI is InChI=1S/C16H16BrClN2S/c1-10-5-3-4-6-13(10)11(2)19-16(21)20-12-7-8-14(17)15(18)9-12/h3-9,11H,1-2H3,(H2,19,20,21)/t11-/m0/s1.
What are the key properties of 1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(2-methylphenyl)ethyl]thiourea?
1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(2-methylphenyl)ethyl]thiourea has a molecular weight of 383.74 g/mol, XLogP of 5.46, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(2-methylphenyl)ethyl]thiourea is sourced from PubChem (CID 100744119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).