1-(4-bromo-3-methylphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea

C20H25BrN2OS — CID 100656269

IUPAC1-(4-bromo-3-methylphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
SMILESCOc1ccc([C@H](CC(C)C)NC(=S)Nc2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C20H25BrN2OS/c1-13(2)11-19(15-5-8-17(24-4)9-6-15)23-20(25)22-16-7-10-18(21)14(3)12-16/h5-10,12-13,19H,11H2,1-4H3,(H2,22,23,25)/t19-/m0/s1
InChIKeySZYUHOYCNFZPJX-IBGZPJMESA-N
MW421.40 g/mol
LogP5.84
Rot. Bonds6

About 1-(4-bromo-3-methylphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea

1-(4-bromo-3-methylphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea (PubChem CID 100656269) has the molecular formula C20H25BrN2OS and a molecular weight of 421.40 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
PubChem CID100656269
Molecular FormulaC20H25BrN2OS
Molecular Weight421.40 g/mol
Exact Mass420.09
IUPAC Name1-(4-bromo-3-methylphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
SMILESCOc1ccc([C@H](CC(C)C)NC(=S)Nc2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C20H25BrN2OS/c1-13(2)11-19(15-5-8-17(24-4)9-6-15)23-20(25)22-16-7-10-18(21)14(3)12-16/h5-10,12-13,19H,11H2,1-4H3,(H2,22,23,25)/t19-/m0/s1
InChIKeySZYUHOYCNFZPJX-IBGZPJMESA-N
XLogP5.84
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.40
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-3-methylphenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100651983
1-(4-bromo-3-methylphenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 133215512
1-[1-(4-methoxyphenyl)-3-methylbutyl]-3-(3-methylphenyl)thiourea
CID 133215619
1-(4-ethoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 100655920
1-(4-chlorophenyl)-3-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 100655735
1-(4-ethylphenyl)-3-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 100656058
1-(3-ethoxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 133215662
1-(4-bromo-3-methylphenyl)-3-[(1R)-1-(4-methylphenyl)propyl]thiourea
CID 100650374
1-(4-bromo-3-chlorophenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652452
1-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100657273
1-(4-cyclopentyloxyphenyl)-3-[1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 133215676
1-(4-bromo-3-chlorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 100654365

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea (CID 100656269) is 1-(4-bromo-3-methylphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea is COc1ccc([C@H](CC(C)C)NC(=S)Nc2ccc(Br)c(C)c2)cc1.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea?
The InChIKey is SZYUHOYCNFZPJX-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25BrN2OS/c1-13(2)11-19(15-5-8-17(24-4)9-6-15)23-20(25)22-16-7-10-18(21)14(3)12-16/h5-10,12-13,19H,11H2,1-4H3,(H2,22,23,25)/t19-/m0/s1.
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea?
1-(4-bromo-3-methylphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea has a molecular weight of 421.40 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea is sourced from PubChem (CID 100656269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).