1-phenyl-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea

C19H23N3S — CID 133216188

IUPAC1-phenyl-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
SMILESCC(NC(=S)Nc1ccccc1)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C19H23N3S/c1-15(20-19(23)21-17-7-3-2-4-8-17)16-9-11-18(12-10-16)22-13-5-6-14-22/h2-4,7-12,15H,5-6,13-14H2,1H3,(H2,20,21,23)
InChIKeyZEWSHFQGSQQSFS-UHFFFAOYSA-N
MW325.48 g/mol
LogP4.33
Rot. Bonds4

About 1-phenyl-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea

1-phenyl-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea (PubChem CID 133216188) has the molecular formula C19H23N3S and a molecular weight of 325.48 g/mol. Its IUPAC name is 1-phenyl-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-phenyl-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
PubChem CID133216188
Molecular FormulaC19H23N3S
Molecular Weight325.48 g/mol
Exact Mass325.16
IUPAC Name1-phenyl-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
SMILESCC(NC(=S)Nc1ccccc1)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C19H23N3S/c1-15(20-19(23)21-17-7-3-2-4-8-17)16-9-11-18(12-10-16)22-13-5-6-14-22/h2-4,7-12,15H,5-6,13-14H2,1H3,(H2,20,21,23)
InChIKeyZEWSHFQGSQQSFS-UHFFFAOYSA-N
XLogP4.33
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 133154952
1-pyridin-4-yl-3-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100726295
1-(3-chlorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725093
1-(4-ethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725293
1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100714839
1-(3-propan-2-yloxyphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100726002
1-(2-chlorophenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 133154958
1-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100715096
1-(3,4-difluorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725680
1-(2,6-difluorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100715491
1-(3,4-difluorophenyl)-3-[1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 133154990
1-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100715728

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea?
The IUPAC name of 1-phenyl-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea (CID 133216188) is 1-phenyl-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-phenyl-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea?
The canonical SMILES for 1-phenyl-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea is CC(NC(=S)Nc1ccccc1)c1ccc(N2CCCC2)cc1.
What is the InChIKey of 1-phenyl-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea?
The InChIKey is ZEWSHFQGSQQSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3S/c1-15(20-19(23)21-17-7-3-2-4-8-17)16-9-11-18(12-10-16)22-13-5-6-14-22/h2-4,7-12,15H,5-6,13-14H2,1H3,(H2,20,21,23).
What are the key properties of 1-phenyl-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea?
1-phenyl-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea has a molecular weight of 325.48 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea is sourced from PubChem (CID 133216188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).