1-(1-ethyl-2-hydroxyindol-3-yl)imino-3-(oxolan-2-ylmethyl)thiourea

C16H20N4O2S — CID 3580434

IUPAC1-(1-ethyl-2-hydroxyindol-3-yl)imino-3-(oxolan-2-ylmethyl)thiourea
SMILESCCn1c(O)c(/N=N/C(=S)NCC2CCCO2)c2ccccc21
InChIInChI=1S/C16H20N4O2S/c1-2-20-13-8-4-3-7-12(13)14(15(20)21)18-19-16(23)17-10-11-6-5-9-22-11/h3-4,7-8,11,21H,2,5-6,9-10H2,1H3,(H,17,23)/b19-18+
InChIKeyKHGPRVRKSNOHKK-VHEBQXMUSA-N
MW332.43 g/mol
LogP3.50
Rot. Bonds4

About 1-(1-ethyl-2-hydroxyindol-3-yl)imino-3-(oxolan-2-ylmethyl)thiourea

1-(1-ethyl-2-hydroxyindol-3-yl)imino-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 3580434) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 1-(1-ethyl-2-hydroxyindol-3-yl)imino-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(1-ethyl-2-hydroxyindol-3-yl)imino-3-(oxolan-2-ylmethyl)thiourea
PubChem CID3580434
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name1-(1-ethyl-2-hydroxyindol-3-yl)imino-3-(oxolan-2-ylmethyl)thiourea
SMILESCCn1c(O)c(/N=N/C(=S)NCC2CCCO2)c2ccccc21
InChIInChI=1S/C16H20N4O2S/c1-2-20-13-8-4-3-7-12(13)14(15(20)21)18-19-16(23)17-10-11-6-5-9-22-11/h3-4,7-8,11,21H,2,5-6,9-10H2,1H3,(H,17,23)/b19-18+
InChIKeyKHGPRVRKSNOHKK-VHEBQXMUSA-N
XLogP3.50
TPSA71.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.50
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-2-hydroxyindol-3-yl)imino-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-(1-ethyl-2-hydroxyindol-3-yl)imino-3-(oxolan-2-ylmethyl)thiourea (CID 3580434) is 1-(1-ethyl-2-hydroxyindol-3-yl)imino-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(1-ethyl-2-hydroxyindol-3-yl)imino-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(1-ethyl-2-hydroxyindol-3-yl)imino-3-(oxolan-2-ylmethyl)thiourea is CCn1c(O)c(/N=N/C(=S)NCC2CCCO2)c2ccccc21.
What is the InChIKey of 1-(1-ethyl-2-hydroxyindol-3-yl)imino-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is KHGPRVRKSNOHKK-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-2-20-13-8-4-3-7-12(13)14(15(20)21)18-19-16(23)17-10-11-6-5-9-22-11/h3-4,7-8,11,21H,2,5-6,9-10H2,1H3,(H,17,23)/b19-18+.
What are the key properties of 1-(1-ethyl-2-hydroxyindol-3-yl)imino-3-(oxolan-2-ylmethyl)thiourea?
1-(1-ethyl-2-hydroxyindol-3-yl)imino-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 332.43 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-2-hydroxyindol-3-yl)imino-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 3580434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).