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

C18H21BrN2OS — CID 133215512

IUPAC1-(4-bromo-3-methylphenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
SMILESCCC(NC(=S)Nc1ccc(Br)c(C)c1)c1ccc(OC)cc1
InChIInChI=1S/C18H21BrN2OS/c1-4-17(13-5-8-15(22-3)9-6-13)21-18(23)20-14-7-10-16(19)12(2)11-14/h5-11,17H,4H2,1-3H3,(H2,20,21,23)
InChIKeyOBHCESUVVKQDJW-UHFFFAOYSA-N
MW393.35 g/mol
LogP5.20
Rot. Bonds5

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

1-(4-bromo-3-methylphenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea (PubChem CID 133215512) has the molecular formula C18H21BrN2OS and a molecular weight of 393.35 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
PubChem CID133215512
Molecular FormulaC18H21BrN2OS
Molecular Weight393.35 g/mol
Exact Mass392.06
IUPAC Name1-(4-bromo-3-methylphenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
SMILESCCC(NC(=S)Nc1ccc(Br)c(C)c1)c1ccc(OC)cc1
InChIInChI=1S/C18H21BrN2OS/c1-4-17(13-5-8-15(22-3)9-6-13)21-18(23)20-14-7-10-16(19)12(2)11-14/h5-11,17H,4H2,1-3H3,(H2,20,21,23)
InChIKeyOBHCESUVVKQDJW-UHFFFAOYSA-N
XLogP5.20
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.35
LogP ≤ 55.20
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-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiourea
CID 100656269
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-(3,5-dimethylphenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 9218189
1-(3,4-difluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652514
1-(4-chlorophenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 92693805
1-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 133215502
1-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 84955505
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(4-methoxyphenyl)thiourea
CID 133216596
1-(4-bromo-3-methylphenyl)-3-[1-(2-methylphenyl)propyl]thiourea
CID 133218044
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652324

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea (CID 133215512) is 1-(4-bromo-3-methylphenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea is CCC(NC(=S)Nc1ccc(Br)c(C)c1)c1ccc(OC)cc1.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea?
The InChIKey is OBHCESUVVKQDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2OS/c1-4-17(13-5-8-15(22-3)9-6-13)21-18(23)20-14-7-10-16(19)12(2)11-14/h5-11,17H,4H2,1-3H3,(H2,20,21,23).
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea?
1-(4-bromo-3-methylphenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea has a molecular weight of 393.35 g/mol, XLogP of 5.20, 5 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-[1-(4-methoxyphenyl)propyl]thiourea is sourced from PubChem (CID 133215512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).