1-(4-bromo-2-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea

C14H17BrClN3OS — CID 2206793

IUPAC1-(4-bromo-2-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
SMILESO=C1CCCN1CCCNC(=S)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C14H17BrClN3OS/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)
InChIKeyQGRKAIWOOXQKTK-UHFFFAOYSA-N
MW390.73 g/mol
LogP3.40
Rot. Bonds5

About 1-(4-bromo-2-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea

1-(4-bromo-2-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea (PubChem CID 2206793) has the molecular formula C14H17BrClN3OS and a molecular weight of 390.73 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
PubChem CID2206793
Molecular FormulaC14H17BrClN3OS
Molecular Weight390.73 g/mol
Exact Mass389.00
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
SMILESO=C1CCCN1CCCNC(=S)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C14H17BrClN3OS/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)
InChIKeyQGRKAIWOOXQKTK-UHFFFAOYSA-N
XLogP3.40
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.73
LogP ≤ 53.40
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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Related Compounds

1-(4-Bromo-2-chlorophenyl)-3-propan-2-ylurea
CID 6467204
N-(4-bromo-2-chlorophenyl)pyrrolidine-1-carbothioamide
CID 19653631
[2-(4-Bromo-2-chloroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 24981681
1-(2-Chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 2349778
N-(2-Chlorophenyl)-N'-[3-(2-oxo-1-pyrrolidinyl)propyl]urea
CID 24818619
1-(4-Bromo-2-chlorophenyl)-3-butan-2-ylurea
CID 6466772
1-(2,4-Dichlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 2373592
N-(4-Bromo-2-chlorophenyl)-N'-[3-(2-oxo-1-pyrrolidinyl)propyl]urea
CID 17299490
N-allyl-N'-(4-bromo-2-chlorophenyl)urea
CID 6464536
1-[2-(4-Bromo-2-chloroanilino)acetyl]imidazolidin-2-one
CID 25465894
N-(4-bromo-2-chlorophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
CID 2966799
1-(4-Bromophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 2967032

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea (CID 2206793) is 1-(4-bromo-2-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea is O=C1CCCN1CCCNC(=S)Nc1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea?
The InChIKey is QGRKAIWOOXQKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3OS/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-(4-bromo-2-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea?
1-(4-bromo-2-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea has a molecular weight of 390.73 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea is sourced from PubChem (CID 2206793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).