1-(2-bromophenyl)-3-(4-cyano-2-prop-2-enoxyphenyl)thiourea

C17H14BrN3OS — CID 15549377

IUPAC1-(2-bromophenyl)-3-(4-cyano-2-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cc(C#N)ccc1NC(=S)Nc1ccccc1Br
InChIInChI=1S/C17H14BrN3OS/c1-2-9-22-16-10-12(11-19)7-8-15(16)21-17(23)20-14-6-4-3-5-13(14)18/h2-8,10H,1,9H2,(H2,20,21,23)
InChIKeyAJQFTTSUCIWIDY-UHFFFAOYSA-N
MW388.29 g/mol
LogP4.69
Rot. Bonds5

About 1-(2-bromophenyl)-3-(4-cyano-2-prop-2-enoxyphenyl)thiourea

1-(2-bromophenyl)-3-(4-cyano-2-prop-2-enoxyphenyl)thiourea (PubChem CID 15549377) has the molecular formula C17H14BrN3OS and a molecular weight of 388.29 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-(4-cyano-2-prop-2-enoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-(4-cyano-2-prop-2-enoxyphenyl)thiourea
PubChem CID15549377
Molecular FormulaC17H14BrN3OS
Molecular Weight388.29 g/mol
Exact Mass387.00
IUPAC Name1-(2-bromophenyl)-3-(4-cyano-2-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1cc(C#N)ccc1NC(=S)Nc1ccccc1Br
InChIInChI=1S/C17H14BrN3OS/c1-2-9-22-16-10-12(11-19)7-8-15(16)21-17(23)20-14-6-4-3-5-13(14)18/h2-8,10H,1,9H2,(H2,20,21,23)
InChIKeyAJQFTTSUCIWIDY-UHFFFAOYSA-N
XLogP4.69
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.29
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-amino-3-(2-bromo-4-cyanophenyl)thiourea
CID 107791409
4-methyl-3-[(2-prop-2-enoxyphenyl)methylamino]benzonitrile
CID 62102985
1-(2-bromo-4-cyanophenyl)-3-(3-methoxypropyl)thiourea
CID 107788686
1-(2-bromophenyl)-3-[2-[[2-[(2-bromophenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea
CID 122194386
4-chloro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17098233
1-(2-bromo-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea
CID 107788685
4-nitro-3-prop-2-enoxybenzonitrile
CID 15549374
3-iodo-4-methyl-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17098260
3-nitro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17098235
[(2-bromoanilino)-(4-cyano-2-hydroxyanilino)methylidene]-[3-(dimethylamino)propyl]-methylazanium
CID 54406609
3-chloro-4-[(4-prop-2-enoxyphenyl)methylamino]benzonitrile
CID 107807535
1-(2-bromophenyl)-3-(2-fluoro-4-methylphenyl)thiourea
CID 53364985

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-(4-cyano-2-prop-2-enoxyphenyl)thiourea?
The IUPAC name of 1-(2-bromophenyl)-3-(4-cyano-2-prop-2-enoxyphenyl)thiourea (CID 15549377) is 1-(2-bromophenyl)-3-(4-cyano-2-prop-2-enoxyphenyl)thiourea.
What is the SMILES notation for 1-(2-bromophenyl)-3-(4-cyano-2-prop-2-enoxyphenyl)thiourea?
The canonical SMILES for 1-(2-bromophenyl)-3-(4-cyano-2-prop-2-enoxyphenyl)thiourea is C=CCOc1cc(C#N)ccc1NC(=S)Nc1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-3-(4-cyano-2-prop-2-enoxyphenyl)thiourea?
The InChIKey is AJQFTTSUCIWIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3OS/c1-2-9-22-16-10-12(11-19)7-8-15(16)21-17(23)20-14-6-4-3-5-13(14)18/h2-8,10H,1,9H2,(H2,20,21,23).
What are the key properties of 1-(2-bromophenyl)-3-(4-cyano-2-prop-2-enoxyphenyl)thiourea?
1-(2-bromophenyl)-3-(4-cyano-2-prop-2-enoxyphenyl)thiourea has a molecular weight of 388.29 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-(4-cyano-2-prop-2-enoxyphenyl)thiourea is sourced from PubChem (CID 15549377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).