1-(5-bromo-2-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea

C12H17BrN2OS — CID 113224049

IUPAC1-(5-bromo-2-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea
SMILESCOCC(C)NC(=S)Nc1cc(Br)ccc1C
InChIInChI=1S/C12H17BrN2OS/c1-8-4-5-10(13)6-11(8)15-12(17)14-9(2)7-16-3/h4-6,9H,7H2,1-3H3,(H2,14,15,17)
InChIKeyRKZILBXGNDJRFO-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.08
Rot. Bonds4

About 1-(5-bromo-2-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea

1-(5-bromo-2-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea (PubChem CID 113224049) has the molecular formula C12H17BrN2OS and a molecular weight of 317.25 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea
PubChem CID113224049
Molecular FormulaC12H17BrN2OS
Molecular Weight317.25 g/mol
Exact Mass316.02
IUPAC Name1-(5-bromo-2-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea
SMILESCOCC(C)NC(=S)Nc1cc(Br)ccc1C
InChIInChI=1S/C12H17BrN2OS/c1-8-4-5-10(13)6-11(8)15-12(17)14-9(2)7-16-3/h4-6,9H,7H2,1-3H3,(H2,14,15,17)
InChIKeyRKZILBXGNDJRFO-UHFFFAOYSA-N
XLogP3.08
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(5-bromo-2-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromo-3-methylphenyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 8900458
1-(1-methoxypropan-2-yl)-3-(4-methyl-3-pyridinyl)thiourea
CID 115612152
1-(5-bromo-2-methylphenyl)-3-(2-methylpropyl)thiourea
CID 115583610
N-(5-bromo-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111236631
1-(2-fluoro-5-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea
CID 113218323
1-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea
CID 115576135
1-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(2,5-dimethylphenyl)thiourea
CID 100752115
1-[(2S)-butan-2-yl]-3-(2,5-dimethylphenyl)thiourea
CID 8015111
2-(5-bromo-2-fluoroanilino)-N-(1-methoxypropan-2-yl)acetamide
CID 54957373
methyl 4-methyl-3-(pentan-2-ylcarbamothioylamino)benzoate
CID 133184077
methyl 4-methyl-3-[[(2S)-pentan-2-yl]carbamothioylamino]benzoate
CID 100609710
1-(2,5-dibromophenyl)-3-propan-2-ylthiourea
CID 115579454

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea?
The IUPAC name of 1-(5-bromo-2-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea (CID 113224049) is 1-(5-bromo-2-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea is COCC(C)NC(=S)Nc1cc(Br)ccc1C.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea?
The InChIKey is RKZILBXGNDJRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2OS/c1-8-4-5-10(13)6-11(8)15-12(17)14-9(2)7-16-3/h4-6,9H,7H2,1-3H3,(H2,14,15,17).
What are the key properties of 1-(5-bromo-2-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea?
1-(5-bromo-2-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea has a molecular weight of 317.25 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea is sourced from PubChem (CID 113224049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).