1-(3-bromophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea

C19H23BrN2S — CID 100746464

IUPAC1-(3-bromophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
SMILESCc1ccc([C@@H](NC(=S)Nc2cccc(Br)c2)C(C)C)c(C)c1
InChIInChI=1S/C19H23BrN2S/c1-12(2)18(17-9-8-13(3)10-14(17)4)22-19(23)21-16-7-5-6-15(20)11-16/h5-12,18H,1-4H3,(H2,21,22,23)/t18-/m0/s1
InChIKeyVFQKSEDDCVWHNE-SFHVURJKSA-N
MW391.38 g/mol
LogP5.75
Rot. Bonds4

About 1-(3-bromophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea

1-(3-bromophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea (PubChem CID 100746464) has the molecular formula C19H23BrN2S and a molecular weight of 391.38 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
PubChem CID100746464
Molecular FormulaC19H23BrN2S
Molecular Weight391.38 g/mol
Exact Mass390.08
IUPAC Name1-(3-bromophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
SMILESCc1ccc([C@@H](NC(=S)Nc2cccc(Br)c2)C(C)C)c(C)c1
InChIInChI=1S/C19H23BrN2S/c1-12(2)18(17-9-8-13(3)10-14(17)4)22-19(23)21-16-7-5-6-15(20)11-16/h5-12,18H,1-4H3,(H2,21,22,23)/t18-/m0/s1
InChIKeyVFQKSEDDCVWHNE-SFHVURJKSA-N
XLogP5.75
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.38
LogP ≤ 55.75
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-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-fluorophenyl)thiourea
CID 100746704
1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-methoxyphenyl)thiourea
CID 100746500
1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100747030
1-(3-bromophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 100747302
1-(4-bromo-2-fluorophenyl)-3-[1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 133218202
1-(2,4-dimethylphenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746365
1-(2,4-dimethylphenyl)-3-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746361
1-(3-bromophenyl)-3-(3-methylphenyl)thiourea
CID 9234111
1-(2,5-dimethylphenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746373
1-(2-chlorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746421
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 133218188
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746688

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea?
The IUPAC name of 1-(3-bromophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea (CID 100746464) is 1-(3-bromophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea?
The canonical SMILES for 1-(3-bromophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea is Cc1ccc([C@@H](NC(=S)Nc2cccc(Br)c2)C(C)C)c(C)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea?
The InChIKey is VFQKSEDDCVWHNE-SFHVURJKSA-N. The full InChI is InChI=1S/C19H23BrN2S/c1-12(2)18(17-9-8-13(3)10-14(17)4)22-19(23)21-16-7-5-6-15(20)11-16/h5-12,18H,1-4H3,(H2,21,22,23)/t18-/m0/s1.
What are the key properties of 1-(3-bromophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea?
1-(3-bromophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea has a molecular weight of 391.38 g/mol, XLogP of 5.75, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea is sourced from PubChem (CID 100746464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).