1-(4-bromo-3-chlorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea

C18H20BrClN2S — CID 100654365

IUPAC1-(4-bromo-3-chlorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
SMILESCC(C)C[C@H](NC(=S)Nc1ccc(Br)c(Cl)c1)c1ccccc1
InChIInChI=1S/C18H20BrClN2S/c1-12(2)10-17(13-6-4-3-5-7-13)22-18(23)21-14-8-9-15(19)16(20)11-14/h3-9,11-12,17H,10H2,1-2H3,(H2,21,22,23)/t17-/m0/s1
InChIKeyYAQGUNYSIPAJDH-KRWDZBQOSA-N
MW411.80 g/mol
LogP6.18
Rot. Bonds5

About 1-(4-bromo-3-chlorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea

1-(4-bromo-3-chlorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea (PubChem CID 100654365) has the molecular formula C18H20BrClN2S and a molecular weight of 411.80 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
PubChem CID100654365
Molecular FormulaC18H20BrClN2S
Molecular Weight411.80 g/mol
Exact Mass410.02
IUPAC Name1-(4-bromo-3-chlorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
SMILESCC(C)C[C@H](NC(=S)Nc1ccc(Br)c(Cl)c1)c1ccccc1
InChIInChI=1S/C18H20BrClN2S/c1-12(2)10-17(13-6-4-3-5-7-13)22-18(23)21-14-8-9-15(19)16(20)11-14/h3-9,11-12,17H,10H2,1-2H3,(H2,21,22,23)/t17-/m0/s1
InChIKeyYAQGUNYSIPAJDH-KRWDZBQOSA-N
XLogP6.18
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.80
LogP ≤ 56.18
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-[(1S)-3-methyl-1-phenylbutyl]-3-phenylthiourea
CID 92679253
4-bromo-3-chloro-N-(3-methyl-1-phenylbutyl)aniline
CID 107618717
ethyl 2-chloro-5-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzoate
CID 100654806
1-(4-fluorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 9217668
1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(2-methylphenyl)ethyl]thiourea
CID 100744119
1-(4-bromo-3-chlorophenyl)-3-[(2S)-butan-2-yl]thiourea
CID 100581419
1-(4-bromo-3-chlorophenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652452
1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100654333
1-[(1R)-3-methyl-1-phenylbutyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100653824
1-(4-bromo-3-methylphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 100656269
1-(4-bromo-3-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 100747585
N,N-dimethyl-4-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzamide
CID 100655139

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea (CID 100654365) is 1-(4-bromo-3-chlorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea is CC(C)C[C@H](NC(=S)Nc1ccc(Br)c(Cl)c1)c1ccccc1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea?
The InChIKey is YAQGUNYSIPAJDH-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20BrClN2S/c1-12(2)10-17(13-6-4-3-5-7-13)22-18(23)21-14-8-9-15(19)16(20)11-14/h3-9,11-12,17H,10H2,1-2H3,(H2,21,22,23)/t17-/m0/s1.
What are the key properties of 1-(4-bromo-3-chlorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea?
1-(4-bromo-3-chlorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea has a molecular weight of 411.80 g/mol, XLogP of 6.18, 5 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)-3-methyl-1-phenylbutyl]thiourea is sourced from PubChem (CID 100654365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).