1-(2-bromo-5-methylphenyl)-3-(3-ethoxypropyl)thiourea

C13H19BrN2OS — CID 116509706

IUPAC1-(2-bromo-5-methylphenyl)-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)Nc1cc(C)ccc1Br
InChIInChI=1S/C13H19BrN2OS/c1-3-17-8-4-7-15-13(18)16-12-9-10(2)5-6-11(12)14/h5-6,9H,3-4,7-8H2,1-2H3,(H2,15,16,18)
InChIKeyVKWFIWMYHRYXMG-UHFFFAOYSA-N
MW331.28 g/mol
LogP3.47
Rot. Bonds6

About 1-(2-bromo-5-methylphenyl)-3-(3-ethoxypropyl)thiourea

1-(2-bromo-5-methylphenyl)-3-(3-ethoxypropyl)thiourea (PubChem CID 116509706) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is 1-(2-bromo-5-methylphenyl)-3-(3-ethoxypropyl)thiourea.

Molecular Properties

Compound Name1-(2-bromo-5-methylphenyl)-3-(3-ethoxypropyl)thiourea
PubChem CID116509706
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC Name1-(2-bromo-5-methylphenyl)-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)Nc1cc(C)ccc1Br
InChIInChI=1S/C13H19BrN2OS/c1-3-17-8-4-7-15-13(18)16-12-9-10(2)5-6-11(12)14/h5-6,9H,3-4,7-8H2,1-2H3,(H2,15,16,18)
InChIKeyVKWFIWMYHRYXMG-UHFFFAOYSA-N
XLogP3.47
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dibromophenyl)-3-(3-ethoxypropyl)thiourea
CID 115579453
2-bromo-N-(3-ethoxypropyl)-5-methylaniline
CID 82757543
1-(2-bromo-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea
CID 107788685
1-(4-bromo-3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea
CID 103579626
1-(3-ethoxypropyl)-3-(4-fluoro-2-methylphenyl)thiourea
CID 113218424
1-(2-chloro-4-methylphenyl)-3-(3-propoxypropyl)thiourea
CID 3732610
1-(3-bromo-4-chlorophenyl)-3-(3-ethoxypropyl)thiourea
CID 115687528
1-(5-cyano-2-methylphenyl)-3-(3-ethoxypropyl)thiourea
CID 115597429
1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea
CID 19399136
1-(3-ethoxypropyl)-3-(2,3,4-trifluorophenyl)thiourea
CID 115570464
1-(2-chloro-5-fluorophenyl)-3-(3-ethoxypropyl)thiourea
CID 113231125
1-(2-bromo-4,6-difluorophenyl)-3-(3-ethoxypropyl)thiourea
CID 115570838

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methylphenyl)-3-(3-ethoxypropyl)thiourea?
The IUPAC name of 1-(2-bromo-5-methylphenyl)-3-(3-ethoxypropyl)thiourea (CID 116509706) is 1-(2-bromo-5-methylphenyl)-3-(3-ethoxypropyl)thiourea.
What is the SMILES notation for 1-(2-bromo-5-methylphenyl)-3-(3-ethoxypropyl)thiourea?
The canonical SMILES for 1-(2-bromo-5-methylphenyl)-3-(3-ethoxypropyl)thiourea is CCOCCCNC(=S)Nc1cc(C)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-methylphenyl)-3-(3-ethoxypropyl)thiourea?
The InChIKey is VKWFIWMYHRYXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-3-17-8-4-7-15-13(18)16-12-9-10(2)5-6-11(12)14/h5-6,9H,3-4,7-8H2,1-2H3,(H2,15,16,18).
What are the key properties of 1-(2-bromo-5-methylphenyl)-3-(3-ethoxypropyl)thiourea?
1-(2-bromo-5-methylphenyl)-3-(3-ethoxypropyl)thiourea has a molecular weight of 331.28 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methylphenyl)-3-(3-ethoxypropyl)thiourea is sourced from PubChem (CID 116509706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).