1-(3-chloro-4-methoxyphenyl)-3-(2-hydroxy-1-prop-2-enylindol-3-yl)iminothiourea

C19H17ClN4O2S — CID 4135477

IUPAC1-(3-chloro-4-methoxyphenyl)-3-(2-hydroxy-1-prop-2-enylindol-3-yl)iminothiourea
SMILESC=CCn1c(O)c(/N=N/C(=S)Nc2ccc(OC)c(Cl)c2)c2ccccc21
InChIInChI=1S/C19H17ClN4O2S/c1-3-10-24-15-7-5-4-6-13(15)17(18(24)25)22-23-19(27)21-12-8-9-16(26-2)14(20)11-12/h3-9,11,25H,1,10H2,2H3,(H,21,27)/b23-22+
InChIKeyZSPUQPPQMZAQDJ-GHVJWSGMSA-N
MW400.89 g/mol
LogP5.68
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-3-(2-hydroxy-1-prop-2-enylindol-3-yl)iminothiourea

1-(3-chloro-4-methoxyphenyl)-3-(2-hydroxy-1-prop-2-enylindol-3-yl)iminothiourea (PubChem CID 4135477) has the molecular formula C19H17ClN4O2S and a molecular weight of 400.89 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-(2-hydroxy-1-prop-2-enylindol-3-yl)iminothiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-(2-hydroxy-1-prop-2-enylindol-3-yl)iminothiourea
PubChem CID4135477
Molecular FormulaC19H17ClN4O2S
Molecular Weight400.89 g/mol
Exact Mass400.08
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-(2-hydroxy-1-prop-2-enylindol-3-yl)iminothiourea
SMILESC=CCn1c(O)c(/N=N/C(=S)Nc2ccc(OC)c(Cl)c2)c2ccccc21
InChIInChI=1S/C19H17ClN4O2S/c1-3-10-24-15-7-5-4-6-13(15)17(18(24)25)22-23-19(27)21-12-8-9-16(26-2)14(20)11-12/h3-9,11,25H,1,10H2,2H3,(H,21,27)/b23-22+
InChIKeyZSPUQPPQMZAQDJ-GHVJWSGMSA-N
XLogP5.68
TPSA71.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.89
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-chloro-4-methoxyphenyl)-3-(2-hydroxy-1-prop-2-enylindol-3-yl)iminothiourea?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(2-hydroxy-1-prop-2-enylindol-3-yl)iminothiourea (CID 4135477) is 1-(3-chloro-4-methoxyphenyl)-3-(2-hydroxy-1-prop-2-enylindol-3-yl)iminothiourea.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-(2-hydroxy-1-prop-2-enylindol-3-yl)iminothiourea?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-(2-hydroxy-1-prop-2-enylindol-3-yl)iminothiourea is C=CCn1c(O)c(/N=N/C(=S)Nc2ccc(OC)c(Cl)c2)c2ccccc21.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-(2-hydroxy-1-prop-2-enylindol-3-yl)iminothiourea?
The InChIKey is ZSPUQPPQMZAQDJ-GHVJWSGMSA-N. The full InChI is InChI=1S/C19H17ClN4O2S/c1-3-10-24-15-7-5-4-6-13(15)17(18(24)25)22-23-19(27)21-12-8-9-16(26-2)14(20)11-12/h3-9,11,25H,1,10H2,2H3,(H,21,27)/b23-22+.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-(2-hydroxy-1-prop-2-enylindol-3-yl)iminothiourea?
1-(3-chloro-4-methoxyphenyl)-3-(2-hydroxy-1-prop-2-enylindol-3-yl)iminothiourea has a molecular weight of 400.89 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-(2-hydroxy-1-prop-2-enylindol-3-yl)iminothiourea is sourced from PubChem (CID 4135477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).