1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)thiourea

C18H19N3OS — CID 713457

IUPAC1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C18H19N3OS/c1-22-15-8-6-14(7-9-15)21-18(23)19-11-10-13-12-20-17-5-3-2-4-16(13)17/h2-9,12,20H,10-11H2,1H3,(H2,19,21,23)
InChIKeyUSHGHTOQCIQMRQ-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.71
Rot. Bonds5

About 1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)thiourea

1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)thiourea (PubChem CID 713457) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)thiourea
PubChem CID713457
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C18H19N3OS/c1-22-15-8-6-14(7-9-15)21-18(23)19-11-10-13-12-20-17-5-3-2-4-16(13)17/h2-9,12,20H,10-11H2,1H3,(H2,19,21,23)
InChIKeyUSHGHTOQCIQMRQ-UHFFFAOYSA-N
XLogP3.71
TPSA49.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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5-MeO-DALT
CID 50878551

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)thiourea (CID 713457) is 1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)NCCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of 1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)thiourea?
The InChIKey is USHGHTOQCIQMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-22-15-8-6-14(7-9-15)21-18(23)19-11-10-13-12-20-17-5-3-2-4-16(13)17/h2-9,12,20H,10-11H2,1H3,(H2,19,21,23).
What are the key properties of 1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)thiourea?
1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)thiourea has a molecular weight of 325.44 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 713457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).