1-[2-(2-chlorophenoxy)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea

C19H20ClN3O2S — CID 100750010

IUPAC1-[2-(2-chlorophenoxy)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESO=C1CCCN1c1ccc(NC(=S)NCCOc2ccccc2Cl)cc1
InChIInChI=1S/C19H20ClN3O2S/c20-16-4-1-2-5-17(16)25-13-11-21-19(26)22-14-7-9-15(10-8-14)23-12-3-6-18(23)24/h1-2,4-5,7-10H,3,6,11-13H2,(H2,21,22,26)
InChIKeyMAIZSVBHAIKVPE-UHFFFAOYSA-N
MW389.91 g/mol
LogP3.83
Rot. Bonds6

About 1-[2-(2-chlorophenoxy)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea

1-[2-(2-chlorophenoxy)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea (PubChem CID 100750010) has the molecular formula C19H20ClN3O2S and a molecular weight of 389.91 g/mol. Its IUPAC name is 1-[2-(2-chlorophenoxy)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-[2-(2-chlorophenoxy)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
PubChem CID100750010
Molecular FormulaC19H20ClN3O2S
Molecular Weight389.91 g/mol
Exact Mass389.10
IUPAC Name1-[2-(2-chlorophenoxy)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESO=C1CCCN1c1ccc(NC(=S)NCCOc2ccccc2Cl)cc1
InChIInChI=1S/C19H20ClN3O2S/c20-16-4-1-2-5-17(16)25-13-11-21-19(26)22-14-7-9-15(10-8-14)23-12-3-6-18(23)24/h1-2,4-5,7-10H,3,6,11-13H2,(H2,21,22,26)
InChIKeyMAIZSVBHAIKVPE-UHFFFAOYSA-N
XLogP3.83
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-propylthiourea
CID 8716486
1-[2-(2-chlorophenoxy)ethyl]-3-(4-fluorophenyl)thiourea
CID 100749849
1-[2-(2-oxopyrrolidin-1-yl)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100758057
1-[2-(2-chlorophenoxy)ethyl]-3-(4-methylphenyl)thiourea
CID 100749748
1-ethyl-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 8716477
(2S)-2-(2-chlorophenoxy)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]butanamide
CID 99950957
N-[(2-chlorophenyl)methyl]-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 30679209
2-chloro-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 7686374
1-[2-(2-chlorophenoxy)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100749903
2-(2-bromophenoxy)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 8603256
N-[4-(2-chlorophenoxy)phenyl]-4-(2-oxopiperidin-1-yl)benzamide
CID 18288988
2-[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethoxy]benzamide
CID 27696328

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenoxy)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The IUPAC name of 1-[2-(2-chlorophenoxy)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea (CID 100750010) is 1-[2-(2-chlorophenoxy)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea.
What is the SMILES notation for 1-[2-(2-chlorophenoxy)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The canonical SMILES for 1-[2-(2-chlorophenoxy)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea is O=C1CCCN1c1ccc(NC(=S)NCCOc2ccccc2Cl)cc1.
What is the InChIKey of 1-[2-(2-chlorophenoxy)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The InChIKey is MAIZSVBHAIKVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2S/c20-16-4-1-2-5-17(16)25-13-11-21-19(26)22-14-7-9-15(10-8-14)23-12-3-6-18(23)24/h1-2,4-5,7-10H,3,6,11-13H2,(H2,21,22,26).
What are the key properties of 1-[2-(2-chlorophenoxy)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
1-[2-(2-chlorophenoxy)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea has a molecular weight of 389.91 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenoxy)ethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea is sourced from PubChem (CID 100750010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).