1-benzyl-3-(5-chloro-2-pyrrolidin-1-ylphenyl)thiourea

C18H20ClN3S — CID 8684114

IUPAC1-benzyl-3-(5-chloro-2-pyrrolidin-1-ylphenyl)thiourea
SMILESS=C(NCc1ccccc1)Nc1cc(Cl)ccc1N1CCCC1
InChIInChI=1S/C18H20ClN3S/c19-15-8-9-17(22-10-4-5-11-22)16(12-15)21-18(23)20-13-14-6-2-1-3-7-14/h1-3,6-9,12H,4-5,10-11,13H2,(H2,20,21,23)
InChIKeyUCWHTQQPLMCIFL-UHFFFAOYSA-N
MW345.90 g/mol
LogP4.43
Rot. Bonds4

About 1-benzyl-3-(5-chloro-2-pyrrolidin-1-ylphenyl)thiourea

1-benzyl-3-(5-chloro-2-pyrrolidin-1-ylphenyl)thiourea (PubChem CID 8684114) has the molecular formula C18H20ClN3S and a molecular weight of 345.90 g/mol. Its IUPAC name is 1-benzyl-3-(5-chloro-2-pyrrolidin-1-ylphenyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(5-chloro-2-pyrrolidin-1-ylphenyl)thiourea
PubChem CID8684114
Molecular FormulaC18H20ClN3S
Molecular Weight345.90 g/mol
Exact Mass345.11
IUPAC Name1-benzyl-3-(5-chloro-2-pyrrolidin-1-ylphenyl)thiourea
SMILESS=C(NCc1ccccc1)Nc1cc(Cl)ccc1N1CCCC1
InChIInChI=1S/C18H20ClN3S/c19-15-8-9-17(22-10-4-5-11-22)16(12-15)21-18(23)20-13-14-6-2-1-3-7-14/h1-3,6-9,12H,4-5,10-11,13H2,(H2,20,21,23)
InChIKeyUCWHTQQPLMCIFL-UHFFFAOYSA-N
XLogP4.43
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.90
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-pyrrolidin-1-ylphenyl)-2-phenylacetamide
CID 7406867
1-(5-chloro-2-piperidin-1-ylphenyl)-3-[2-(dimethylamino)ethyl]thiourea
CID 8680970
1-benzyl-3-(5-chloro-2-morpholin-4-ylphenyl)urea
CID 51242905
1-(5-chloro-2-piperidin-1-ylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8680980
N-(5-chloro-2-piperidin-1-ylphenyl)-2-phenylmethoxyacetamide
CID 55360085
N-(5-chloro-2-pyrrolidin-1-ylphenyl)-2,2-diphenylacetamide
CID 7892275
N-(5-chloro-2-piperidin-1-ylphenyl)-2-(phenylcarbamoylamino)acetamide
CID 17459535
2-(benzenesulfonyl)-N-(5-chloro-2-piperidin-1-ylphenyl)acetamide
CID 3917226
3-[(4-chlorophenyl)methylcarbamoylamino]-4-piperidin-1-ylbenzamide
CID 47818113
1-(5-chloro-2-piperidin-1-ylphenyl)-3-propylurea
CID 47103290
1-[5-[(2,5-dichlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 4070117
1-benzyl-3-(2,4-dichloroanilino)thiourea
CID 8769434

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(5-chloro-2-pyrrolidin-1-ylphenyl)thiourea?
The IUPAC name of 1-benzyl-3-(5-chloro-2-pyrrolidin-1-ylphenyl)thiourea (CID 8684114) is 1-benzyl-3-(5-chloro-2-pyrrolidin-1-ylphenyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(5-chloro-2-pyrrolidin-1-ylphenyl)thiourea?
The canonical SMILES for 1-benzyl-3-(5-chloro-2-pyrrolidin-1-ylphenyl)thiourea is S=C(NCc1ccccc1)Nc1cc(Cl)ccc1N1CCCC1.
What is the InChIKey of 1-benzyl-3-(5-chloro-2-pyrrolidin-1-ylphenyl)thiourea?
The InChIKey is UCWHTQQPLMCIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3S/c19-15-8-9-17(22-10-4-5-11-22)16(12-15)21-18(23)20-13-14-6-2-1-3-7-14/h1-3,6-9,12H,4-5,10-11,13H2,(H2,20,21,23).
What are the key properties of 1-benzyl-3-(5-chloro-2-pyrrolidin-1-ylphenyl)thiourea?
1-benzyl-3-(5-chloro-2-pyrrolidin-1-ylphenyl)thiourea has a molecular weight of 345.90 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(5-chloro-2-pyrrolidin-1-ylphenyl)thiourea is sourced from PubChem (CID 8684114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).