1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-phenylthiourea

C17H21N3OS — CID 4833332

IUPAC1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-phenylthiourea
SMILESS=C(NCC(c1ccco1)N1CCCC1)Nc1ccccc1
InChIInChI=1S/C17H21N3OS/c22-17(19-14-7-2-1-3-8-14)18-13-15(16-9-6-12-21-16)20-10-4-5-11-20/h1-3,6-9,12,15H,4-5,10-11,13H2,(H2,18,19,22)
InChIKeyMDIIRHRNFTZIPI-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.40
Rot. Bonds5

About 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-phenylthiourea

1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-phenylthiourea (PubChem CID 4833332) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-phenylthiourea
PubChem CID4833332
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-phenylthiourea
SMILESS=C(NCC(c1ccco1)N1CCCC1)Nc1ccccc1
InChIInChI=1S/C17H21N3OS/c22-17(19-14-7-2-1-3-8-14)18-13-15(16-9-6-12-21-16)20-10-4-5-11-20/h1-3,6-9,12,15H,4-5,10-11,13H2,(H2,18,19,22)
InChIKeyMDIIRHRNFTZIPI-UHFFFAOYSA-N
XLogP3.40
TPSA40.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-phenylthiourea?
The IUPAC name of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-phenylthiourea (CID 4833332) is 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-phenylthiourea.
What is the SMILES notation for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-phenylthiourea?
The canonical SMILES for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-phenylthiourea is S=C(NCC(c1ccco1)N1CCCC1)Nc1ccccc1.
What is the InChIKey of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-phenylthiourea?
The InChIKey is MDIIRHRNFTZIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c22-17(19-14-7-2-1-3-8-14)18-13-15(16-9-6-12-21-16)20-10-4-5-11-20/h1-3,6-9,12,15H,4-5,10-11,13H2,(H2,18,19,22).
What are the key properties of 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-phenylthiourea?
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-phenylthiourea has a molecular weight of 315.44 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-phenylthiourea is sourced from PubChem (CID 4833332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).