1-(1H-indol-5-ylmethyl)-3-(2-phenylethyl)thiourea

C18H19N3S — CID 59088051

IUPAC1-(1H-indol-5-ylmethyl)-3-(2-phenylethyl)thiourea
SMILESS=C(NCCc1ccccc1)NCc1ccc2[nH]ccc2c1
InChIInChI=1S/C18H19N3S/c22-18(20-10-8-14-4-2-1-3-5-14)21-13-15-6-7-17-16(12-15)9-11-19-17/h1-7,9,11-12,19H,8,10,13H2,(H2,20,21,22)
InChIKeyXDEKQABHRXSZAG-UHFFFAOYSA-N
MW309.44 g/mol
LogP3.37
Rot. Bonds5

About 1-(1H-indol-5-ylmethyl)-3-(2-phenylethyl)thiourea

1-(1H-indol-5-ylmethyl)-3-(2-phenylethyl)thiourea (PubChem CID 59088051) has the molecular formula C18H19N3S and a molecular weight of 309.44 g/mol. Its IUPAC name is 1-(1H-indol-5-ylmethyl)-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(1H-indol-5-ylmethyl)-3-(2-phenylethyl)thiourea
PubChem CID59088051
Molecular FormulaC18H19N3S
Molecular Weight309.44 g/mol
Exact Mass309.13
IUPAC Name1-(1H-indol-5-ylmethyl)-3-(2-phenylethyl)thiourea
SMILESS=C(NCCc1ccccc1)NCc1ccc2[nH]ccc2c1
InChIInChI=1S/C18H19N3S/c22-18(20-10-8-14-4-2-1-3-5-14)21-13-15-6-7-17-16(12-15)9-11-19-17/h1-7,9,11-12,19H,8,10,13H2,(H2,20,21,22)
InChIKeyXDEKQABHRXSZAG-UHFFFAOYSA-N
XLogP3.37
TPSA39.85 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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 1-(1H-indol-5-ylmethyl)-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-(1H-indol-5-ylmethyl)-3-(2-phenylethyl)thiourea (CID 59088051) is 1-(1H-indol-5-ylmethyl)-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(1H-indol-5-ylmethyl)-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-(1H-indol-5-ylmethyl)-3-(2-phenylethyl)thiourea is S=C(NCCc1ccccc1)NCc1ccc2[nH]ccc2c1.
What is the InChIKey of 1-(1H-indol-5-ylmethyl)-3-(2-phenylethyl)thiourea?
The InChIKey is XDEKQABHRXSZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S/c22-18(20-10-8-14-4-2-1-3-5-14)21-13-15-6-7-17-16(12-15)9-11-19-17/h1-7,9,11-12,19H,8,10,13H2,(H2,20,21,22).
What are the key properties of 1-(1H-indol-5-ylmethyl)-3-(2-phenylethyl)thiourea?
1-(1H-indol-5-ylmethyl)-3-(2-phenylethyl)thiourea has a molecular weight of 309.44 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-5-ylmethyl)-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 59088051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).