1-(4-bromo-3-methylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea

C16H17BrN2OS — CID 100591089

IUPAC1-(4-bromo-3-methylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea
SMILESCOc1ccccc1CNC(=S)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C16H17BrN2OS/c1-11-9-13(7-8-14(11)17)19-16(21)18-10-12-5-3-4-6-15(12)20-2/h3-9H,10H2,1-2H3,(H2,18,19,21)
InChIKeyAIMNRPXNWKTAAH-UHFFFAOYSA-N
MW365.30 g/mol
LogP4.25
Rot. Bonds4

About 1-(4-bromo-3-methylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea

1-(4-bromo-3-methylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea (PubChem CID 100591089) has the molecular formula C16H17BrN2OS and a molecular weight of 365.30 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea
PubChem CID100591089
Molecular FormulaC16H17BrN2OS
Molecular Weight365.30 g/mol
Exact Mass364.02
IUPAC Name1-(4-bromo-3-methylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea
SMILESCOc1ccccc1CNC(=S)Nc1ccc(Br)c(C)c1
InChIInChI=1S/C16H17BrN2OS/c1-11-9-13(7-8-14(11)17)19-16(21)18-10-12-5-3-4-6-15(12)20-2/h3-9H,10H2,1-2H3,(H2,18,19,21)
InChIKeyAIMNRPXNWKTAAH-UHFFFAOYSA-N
XLogP4.25
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 54.25
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-[(2-methoxyphenyl)methyl]urea
CID 108897435
N'-(4-bromo-3-methylphenyl)-N-[(2-methoxyphenyl)methyl]oxamide
CID 108531641
1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea
CID 3836543
1-(4-bromo-3-methylphenyl)-3-[(2,5-difluorophenyl)methyl]thiourea
CID 3868173
1-(4-bromo-3-chlorophenyl)-3-[(2-ethoxyphenyl)methyl]thiourea
CID 100634270
1-(2,4-dimethylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 899237
1-(4-acetylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 19649551
methyl 3-[(2-methoxyphenyl)methylcarbamothioylamino]benzoate
CID 100591236
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea
CID 100591102
1-[4-(cyanomethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea
CID 100591068
1-(4-bromo-3-methylphenyl)-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiourea
CID 100711576
1-(4-bromo-3-methoxyphenyl)-3-ethylthiourea
CID 115672650

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea (CID 100591089) is 1-(4-bromo-3-methylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea is COc1ccccc1CNC(=S)Nc1ccc(Br)c(C)c1.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea?
The InChIKey is AIMNRPXNWKTAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2OS/c1-11-9-13(7-8-14(11)17)19-16(21)18-10-12-5-3-4-6-15(12)20-2/h3-9H,10H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea?
1-(4-bromo-3-methylphenyl)-3-[(2-methoxyphenyl)methyl]thiourea has a molecular weight of 365.30 g/mol, XLogP of 4.25, 4 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-[(2-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 100591089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).