1-(2-bromo-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea

C13H16BrN3OS — CID 107788685

IUPAC1-(2-bromo-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)Nc1ccc(C#N)cc1Br
InChIInChI=1S/C13H16BrN3OS/c1-2-18-7-3-6-16-13(19)17-12-5-4-10(9-15)8-11(12)14/h4-5,8H,2-3,6-7H2,1H3,(H2,16,17,19)
InChIKeyUFPJPHPRQLDPDJ-UHFFFAOYSA-N
MW342.26 g/mol
LogP3.03
Rot. Bonds6

About 1-(2-bromo-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea

1-(2-bromo-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea (PubChem CID 107788685) has the molecular formula C13H16BrN3OS and a molecular weight of 342.26 g/mol. Its IUPAC name is 1-(2-bromo-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea.

Molecular Properties

Compound Name1-(2-bromo-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea
PubChem CID107788685
Molecular FormulaC13H16BrN3OS
Molecular Weight342.26 g/mol
Exact Mass341.02
IUPAC Name1-(2-bromo-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)Nc1ccc(C#N)cc1Br
InChIInChI=1S/C13H16BrN3OS/c1-2-18-7-3-6-16-13(19)17-12-5-4-10(9-15)8-11(12)14/h4-5,8H,2-3,6-7H2,1H3,(H2,16,17,19)
InChIKeyUFPJPHPRQLDPDJ-UHFFFAOYSA-N
XLogP3.03
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-4-cyanophenyl)-3-(3-methoxypropyl)thiourea
CID 107788686
1-(5-cyano-2-methylphenyl)-3-(3-ethoxypropyl)thiourea
CID 115597429
1-(2,5-dibromophenyl)-3-(3-ethoxypropyl)thiourea
CID 115579453
1-(2-bromo-5-methylphenyl)-3-(3-ethoxypropyl)thiourea
CID 116509706
1-amino-3-(2-bromo-4-cyanophenyl)thiourea
CID 107791409
1-(3-ethoxypropyl)-3-(4-fluoro-2-methylphenyl)thiourea
CID 113218424
1-(3-ethoxypropyl)-3-(2,3,4-trifluorophenyl)thiourea
CID 115570464
1-(3-bromo-4-chlorophenyl)-3-(3-ethoxypropyl)thiourea
CID 115687528
1-(3-chloro-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea
CID 115605178
1-(4-bromo-3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea
CID 103579626
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-ethoxypropyl)thiourea
CID 115570504
4-(3-ethoxypropylamino)-3-methoxybenzonitrile
CID 104848581

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea?
The IUPAC name of 1-(2-bromo-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea (CID 107788685) is 1-(2-bromo-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea.
What is the SMILES notation for 1-(2-bromo-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea?
The canonical SMILES for 1-(2-bromo-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea is CCOCCCNC(=S)Nc1ccc(C#N)cc1Br.
What is the InChIKey of 1-(2-bromo-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea?
The InChIKey is UFPJPHPRQLDPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3OS/c1-2-18-7-3-6-16-13(19)17-12-5-4-10(9-15)8-11(12)14/h4-5,8H,2-3,6-7H2,1H3,(H2,16,17,19).
What are the key properties of 1-(2-bromo-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea?
1-(2-bromo-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea has a molecular weight of 342.26 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea is sourced from PubChem (CID 107788685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).