1-(2,4-dichlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea

C14H17Cl2N3OS — CID 2373592

IUPAC1-(2,4-dichlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
SMILESO=C1CCCN1CCCNC(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H17Cl2N3OS/c15-10-4-5-12(11(16)9-10)18-14(21)17-6-2-8-19-7-1-3-13(19)20/h4-5,9H,1-3,6-8H2,(H2,17,18,21)
InChIKeyKTYKMYISFMAENZ-UHFFFAOYSA-N
MW346.28 g/mol
LogP3.29
Rot. Bonds5

About 1-(2,4-dichlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea

1-(2,4-dichlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea (PubChem CID 2373592) has the molecular formula C14H17Cl2N3OS and a molecular weight of 346.28 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
PubChem CID2373592
Molecular FormulaC14H17Cl2N3OS
Molecular Weight346.28 g/mol
Exact Mass345.05
IUPAC Name1-(2,4-dichlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
SMILESO=C1CCCN1CCCNC(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H17Cl2N3OS/c15-10-4-5-12(11(16)9-10)18-14(21)17-6-2-8-19-7-1-3-13(19)20/h4-5,9H,1-3,6-8H2,(H2,17,18,21)
InChIKeyKTYKMYISFMAENZ-UHFFFAOYSA-N
XLogP3.29
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea (CID 2373592) is 1-(2,4-dichlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea is O=C1CCCN1CCCNC(=S)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea?
The InChIKey is KTYKMYISFMAENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3OS/c15-10-4-5-12(11(16)9-10)18-14(21)17-6-2-8-19-7-1-3-13(19)20/h4-5,9H,1-3,6-8H2,(H2,17,18,21).
What are the key properties of 1-(2,4-dichlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea?
1-(2,4-dichlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea has a molecular weight of 346.28 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea is sourced from PubChem (CID 2373592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).