[3-(1-pyrrolidin-2-ylethyl)-1H-indol-5-yl]thiourea

C15H20N4S — CID 57074587

IUPAC[3-(1-pyrrolidin-2-ylethyl)-1H-indol-5-yl]thiourea
SMILESCC(c1c[nH]c2ccc(NC(N)=S)cc12)C1CCCN1
InChIInChI=1S/C15H20N4S/c1-9(13-3-2-6-17-13)12-8-18-14-5-4-10(7-11(12)14)19-15(16)20/h4-5,7-9,13,17-18H,2-3,6H2,1H3,(H3,16,19,20)
InChIKeyPAWLREZNBNFNQI-UHFFFAOYSA-N
MW288.42 g/mol
LogP2.68
Rot. Bonds3

About [3-(1-pyrrolidin-2-ylethyl)-1H-indol-5-yl]thiourea

[3-(1-pyrrolidin-2-ylethyl)-1H-indol-5-yl]thiourea (PubChem CID 57074587) has the molecular formula C15H20N4S and a molecular weight of 288.42 g/mol. Its IUPAC name is [3-(1-pyrrolidin-2-ylethyl)-1H-indol-5-yl]thiourea.

Molecular Properties

Compound Name[3-(1-pyrrolidin-2-ylethyl)-1H-indol-5-yl]thiourea
PubChem CID57074587
Molecular FormulaC15H20N4S
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name[3-(1-pyrrolidin-2-ylethyl)-1H-indol-5-yl]thiourea
SMILESCC(c1c[nH]c2ccc(NC(N)=S)cc12)C1CCCN1
InChIInChI=1S/C15H20N4S/c1-9(13-3-2-6-17-13)12-8-18-14-5-4-10(7-11(12)14)19-15(16)20/h4-5,7-9,13,17-18H,2-3,6H2,1H3,(H3,16,19,20)
InChIKeyPAWLREZNBNFNQI-UHFFFAOYSA-N
XLogP2.68
TPSA65.87 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(1-pyrrolidin-2-ylethyl)-1H-indol-5-yl]thiourea?
The IUPAC name of [3-(1-pyrrolidin-2-ylethyl)-1H-indol-5-yl]thiourea (CID 57074587) is [3-(1-pyrrolidin-2-ylethyl)-1H-indol-5-yl]thiourea.
What is the SMILES notation for [3-(1-pyrrolidin-2-ylethyl)-1H-indol-5-yl]thiourea?
The canonical SMILES for [3-(1-pyrrolidin-2-ylethyl)-1H-indol-5-yl]thiourea is CC(c1c[nH]c2ccc(NC(N)=S)cc12)C1CCCN1.
What is the InChIKey of [3-(1-pyrrolidin-2-ylethyl)-1H-indol-5-yl]thiourea?
The InChIKey is PAWLREZNBNFNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S/c1-9(13-3-2-6-17-13)12-8-18-14-5-4-10(7-11(12)14)19-15(16)20/h4-5,7-9,13,17-18H,2-3,6H2,1H3,(H3,16,19,20).
What are the key properties of [3-(1-pyrrolidin-2-ylethyl)-1H-indol-5-yl]thiourea?
[3-(1-pyrrolidin-2-ylethyl)-1H-indol-5-yl]thiourea has a molecular weight of 288.42 g/mol, XLogP of 2.68, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-pyrrolidin-2-ylethyl)-1H-indol-5-yl]thiourea is sourced from PubChem (CID 57074587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).