1-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-(4-methylphenyl)thiourea

C19H17BrN4OS — CID 4253442

IUPAC1-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-(4-methylphenyl)thiourea
SMILESC=CCn1c(O)c(/N=N/C(=S)Nc2ccc(C)cc2)c2cc(Br)ccc21
InChIInChI=1S/C19H17BrN4OS/c1-3-10-24-16-9-6-13(20)11-15(16)17(18(24)25)22-23-19(26)21-14-7-4-12(2)5-8-14/h3-9,11,25H,1,10H2,2H3,(H,21,26)/b23-22+
InChIKeyMHJSZNXCWIKHTQ-GHVJWSGMSA-N
MW429.34 g/mol
LogP6.08
Rot. Bonds4

About 1-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-(4-methylphenyl)thiourea

1-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-(4-methylphenyl)thiourea (PubChem CID 4253442) has the molecular formula C19H17BrN4OS and a molecular weight of 429.34 g/mol. Its IUPAC name is 1-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-(4-methylphenyl)thiourea
PubChem CID4253442
Molecular FormulaC19H17BrN4OS
Molecular Weight429.34 g/mol
Exact Mass428.03
IUPAC Name1-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-(4-methylphenyl)thiourea
SMILESC=CCn1c(O)c(/N=N/C(=S)Nc2ccc(C)cc2)c2cc(Br)ccc21
InChIInChI=1S/C19H17BrN4OS/c1-3-10-24-16-9-6-13(20)11-15(16)17(18(24)25)22-23-19(26)21-14-7-4-12(2)5-8-14/h3-9,11,25H,1,10H2,2H3,(H,21,26)/b23-22+
InChIKeyMHJSZNXCWIKHTQ-GHVJWSGMSA-N
XLogP6.08
TPSA61.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.34
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-(4-methylphenyl)thiourea (CID 4253442) is 1-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-(4-methylphenyl)thiourea is C=CCn1c(O)c(/N=N/C(=S)Nc2ccc(C)cc2)c2cc(Br)ccc21.
What is the InChIKey of 1-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-(4-methylphenyl)thiourea?
The InChIKey is MHJSZNXCWIKHTQ-GHVJWSGMSA-N. The full InChI is InChI=1S/C19H17BrN4OS/c1-3-10-24-16-9-6-13(20)11-15(16)17(18(24)25)22-23-19(26)21-14-7-4-12(2)5-8-14/h3-9,11,25H,1,10H2,2H3,(H,21,26)/b23-22+.
What are the key properties of 1-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-(4-methylphenyl)thiourea?
1-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-(4-methylphenyl)thiourea has a molecular weight of 429.34 g/mol, XLogP of 6.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 4253442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).