[1-[[bis(prop-2-enyl)amino]methyl]-2-hydroxy-6,7-dihydro-5H-cyclopenta[f]indol-3-yl]iminothiourea

C19H23N5OS — CID 135462531

IUPAC[1-[[bis(prop-2-enyl)amino]methyl]-2-hydroxy-6,7-dihydro-5H-cyclopenta[f]indol-3-yl]iminothiourea
SMILESC=CCN(CC=C)Cn1c(O)c(/N=N/C(N)=S)c2cc3c(cc21)CCC3
InChIInChI=1S/C19H23N5OS/c1-3-8-23(9-4-2)12-24-16-11-14-7-5-6-13(14)10-15(16)17(18(24)25)21-22-19(20)26/h3-4,10-11,25H,1-2,5-9,12H2,(H2,20,26)/b22-21+
InChIKeyIFVSTPVAIFBELQ-QURGRASLSA-N
MW369.49 g/mol
LogP3.79
Rot. Bonds7

About [1-[[bis(prop-2-enyl)amino]methyl]-2-hydroxy-6,7-dihydro-5H-cyclopenta[f]indol-3-yl]iminothiourea

[1-[[bis(prop-2-enyl)amino]methyl]-2-hydroxy-6,7-dihydro-5H-cyclopenta[f]indol-3-yl]iminothiourea (PubChem CID 135462531) has the molecular formula C19H23N5OS and a molecular weight of 369.49 g/mol. Its IUPAC name is [1-[[bis(prop-2-enyl)amino]methyl]-2-hydroxy-6,7-dihydro-5H-cyclopenta[f]indol-3-yl]iminothiourea.

Molecular Properties

Compound Name[1-[[bis(prop-2-enyl)amino]methyl]-2-hydroxy-6,7-dihydro-5H-cyclopenta[f]indol-3-yl]iminothiourea
PubChem CID135462531
Molecular FormulaC19H23N5OS
Molecular Weight369.49 g/mol
Exact Mass369.16
IUPAC Name[1-[[bis(prop-2-enyl)amino]methyl]-2-hydroxy-6,7-dihydro-5H-cyclopenta[f]indol-3-yl]iminothiourea
SMILESC=CCN(CC=C)Cn1c(O)c(/N=N/C(N)=S)c2cc3c(cc21)CCC3
InChIInChI=1S/C19H23N5OS/c1-3-8-23(9-4-2)12-24-16-11-14-7-5-6-13(14)10-15(16)17(18(24)25)21-22-19(20)26/h3-4,10-11,25H,1-2,5-9,12H2,(H2,20,26)/b22-21+
InChIKeyIFVSTPVAIFBELQ-QURGRASLSA-N
XLogP3.79
TPSA79.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.79
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-[[bis(prop-2-enyl)amino]methyl]-2-hydroxy-6,7-dihydro-5H-cyclopenta[f]indol-3-yl]iminothiourea?
The IUPAC name of [1-[[bis(prop-2-enyl)amino]methyl]-2-hydroxy-6,7-dihydro-5H-cyclopenta[f]indol-3-yl]iminothiourea (CID 135462531) is [1-[[bis(prop-2-enyl)amino]methyl]-2-hydroxy-6,7-dihydro-5H-cyclopenta[f]indol-3-yl]iminothiourea.
What is the SMILES notation for [1-[[bis(prop-2-enyl)amino]methyl]-2-hydroxy-6,7-dihydro-5H-cyclopenta[f]indol-3-yl]iminothiourea?
The canonical SMILES for [1-[[bis(prop-2-enyl)amino]methyl]-2-hydroxy-6,7-dihydro-5H-cyclopenta[f]indol-3-yl]iminothiourea is C=CCN(CC=C)Cn1c(O)c(/N=N/C(N)=S)c2cc3c(cc21)CCC3.
What is the InChIKey of [1-[[bis(prop-2-enyl)amino]methyl]-2-hydroxy-6,7-dihydro-5H-cyclopenta[f]indol-3-yl]iminothiourea?
The InChIKey is IFVSTPVAIFBELQ-QURGRASLSA-N. The full InChI is InChI=1S/C19H23N5OS/c1-3-8-23(9-4-2)12-24-16-11-14-7-5-6-13(14)10-15(16)17(18(24)25)21-22-19(20)26/h3-4,10-11,25H,1-2,5-9,12H2,(H2,20,26)/b22-21+.
What are the key properties of [1-[[bis(prop-2-enyl)amino]methyl]-2-hydroxy-6,7-dihydro-5H-cyclopenta[f]indol-3-yl]iminothiourea?
[1-[[bis(prop-2-enyl)amino]methyl]-2-hydroxy-6,7-dihydro-5H-cyclopenta[f]indol-3-yl]iminothiourea has a molecular weight of 369.49 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[bis(prop-2-enyl)amino]methyl]-2-hydroxy-6,7-dihydro-5H-cyclopenta[f]indol-3-yl]iminothiourea is sourced from PubChem (CID 135462531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).