1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-prop-2-enylthiourea

C19H18N4OS — CID 3362907

IUPAC1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-prop-2-enylthiourea
SMILESC=CCNC(=S)/N=N/c1c(O)n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C19H18N4OS/c1-2-12-20-19(25)22-21-17-15-10-6-7-11-16(15)23(18(17)24)13-14-8-4-3-5-9-14/h2-11,24H,1,12-13H2,(H,20,25)/b22-21+
InChIKeyCNRTTXQNDDLGGG-QURGRASLSA-N
MW350.45 g/mol
LogP4.54
Rot. Bonds5

About 1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-prop-2-enylthiourea

1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-prop-2-enylthiourea (PubChem CID 3362907) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-prop-2-enylthiourea
PubChem CID3362907
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-prop-2-enylthiourea
SMILESC=CCNC(=S)/N=N/c1c(O)n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C19H18N4OS/c1-2-12-20-19(25)22-21-17-15-10-6-7-11-16(15)23(18(17)24)13-14-8-4-3-5-9-14/h2-11,24H,1,12-13H2,(H,20,25)/b22-21+
InChIKeyCNRTTXQNDDLGGG-QURGRASLSA-N
XLogP4.54
TPSA61.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 54.54
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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Related Compounds

ethyl 2-[2-hydroxy-3-(prop-2-enylcarbamothioyldiazenyl)indol-1-yl]acetate
CID 135731078
1-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-propylthiourea
CID 135597210
1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-(2-nitrophenyl)thiourea
CID 4541469
1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(4-methylphenyl)thiourea
CID 4116957
1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-2-hydroxyindol-3-yl]iminothiourea
CID 3604671
methyl N-(2-hydroxy-1-prop-2-enylindol-3-yl)iminocarbamodithioate
CID 1221715
1-(1-benzyl-2-hydroxyindol-3-yl)iminoguanidine
CID 135754944
1-(2-hydroxy-1-methylindol-3-yl)imino-3-(2-phenylethyl)thiourea
CID 135597183
1-[2-hydroxy-1-[(3-methylphenyl)methyl]indol-3-yl]imino-3-(2-methylphenyl)thiourea
CID 3612981
1-[1-[(4-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-3-(2,4,6-trimethylphenyl)thiourea
CID 4116966
1-benzyl-3-[(2,4,6-trichlorophenyl)diazenyl]indol-2-ol
CID 4989962
N-(1-benzyl-2-hydroxyindol-3-yl)imino-4-iodobenzamide
CID 4264049

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-prop-2-enylthiourea?
The IUPAC name of 1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-prop-2-enylthiourea (CID 3362907) is 1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-prop-2-enylthiourea?
The canonical SMILES for 1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-prop-2-enylthiourea is C=CCNC(=S)/N=N/c1c(O)n(Cc2ccccc2)c2ccccc12.
What is the InChIKey of 1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-prop-2-enylthiourea?
The InChIKey is CNRTTXQNDDLGGG-QURGRASLSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-2-12-20-19(25)22-21-17-15-10-6-7-11-16(15)23(18(17)24)13-14-8-4-3-5-9-14/h2-11,24H,1,12-13H2,(H,20,25)/b22-21+.
What are the key properties of 1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-prop-2-enylthiourea?
1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-prop-2-enylthiourea has a molecular weight of 350.45 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2-hydroxyindol-3-yl)imino-3-prop-2-enylthiourea is sourced from PubChem (CID 3362907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).