1-(2,5-dibromophenyl)-3-(3-ethoxypropyl)thiourea

C12H16Br2N2OS — CID 115579453

IUPAC1-(2,5-dibromophenyl)-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)Nc1cc(Br)ccc1Br
InChIInChI=1S/C12H16Br2N2OS/c1-2-17-7-3-6-15-12(18)16-11-8-9(13)4-5-10(11)14/h4-5,8H,2-3,6-7H2,1H3,(H2,15,16,18)
InChIKeyAEWWWTNOKDEHEB-UHFFFAOYSA-N
MW396.15 g/mol
LogP3.92
Rot. Bonds6

About 1-(2,5-dibromophenyl)-3-(3-ethoxypropyl)thiourea

1-(2,5-dibromophenyl)-3-(3-ethoxypropyl)thiourea (PubChem CID 115579453) has the molecular formula C12H16Br2N2OS and a molecular weight of 396.15 g/mol. Its IUPAC name is 1-(2,5-dibromophenyl)-3-(3-ethoxypropyl)thiourea.

Molecular Properties

Compound Name1-(2,5-dibromophenyl)-3-(3-ethoxypropyl)thiourea
PubChem CID115579453
Molecular FormulaC12H16Br2N2OS
Molecular Weight396.15 g/mol
Exact Mass393.94
IUPAC Name1-(2,5-dibromophenyl)-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)Nc1cc(Br)ccc1Br
InChIInChI=1S/C12H16Br2N2OS/c1-2-17-7-3-6-15-12(18)16-11-8-9(13)4-5-10(11)14/h4-5,8H,2-3,6-7H2,1H3,(H2,15,16,18)
InChIKeyAEWWWTNOKDEHEB-UHFFFAOYSA-N
XLogP3.92
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.15
LogP ≤ 53.92
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-bromo-5-methylphenyl)-3-(3-ethoxypropyl)thiourea
CID 116509706
1-(2-bromo-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea
CID 107788685
1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)thiourea
CID 113228028
1-(3-bromophenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea
CID 9241025
1-(3-bromo-4-chlorophenyl)-3-(3-ethoxypropyl)thiourea
CID 115687528
1-(4-bromo-3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea
CID 103579626
1-(3-ethoxypropyl)-3-(4-fluoro-2-methylphenyl)thiourea
CID 113218424
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
1-(2-bromo-5-chlorophenyl)-3-butylthiourea
CID 116509564
N'-(4-bromo-2-fluorophenyl)-N-(3-ethoxypropyl)oxamide
CID 47147953

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromophenyl)-3-(3-ethoxypropyl)thiourea?
The IUPAC name of 1-(2,5-dibromophenyl)-3-(3-ethoxypropyl)thiourea (CID 115579453) is 1-(2,5-dibromophenyl)-3-(3-ethoxypropyl)thiourea.
What is the SMILES notation for 1-(2,5-dibromophenyl)-3-(3-ethoxypropyl)thiourea?
The canonical SMILES for 1-(2,5-dibromophenyl)-3-(3-ethoxypropyl)thiourea is CCOCCCNC(=S)Nc1cc(Br)ccc1Br.
What is the InChIKey of 1-(2,5-dibromophenyl)-3-(3-ethoxypropyl)thiourea?
The InChIKey is AEWWWTNOKDEHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2N2OS/c1-2-17-7-3-6-15-12(18)16-11-8-9(13)4-5-10(11)14/h4-5,8H,2-3,6-7H2,1H3,(H2,15,16,18).
What are the key properties of 1-(2,5-dibromophenyl)-3-(3-ethoxypropyl)thiourea?
1-(2,5-dibromophenyl)-3-(3-ethoxypropyl)thiourea has a molecular weight of 396.15 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromophenyl)-3-(3-ethoxypropyl)thiourea is sourced from PubChem (CID 115579453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).