1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea

C18H20FN3S — CID 100626443

IUPAC1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
SMILESFc1ccc(NC(=S)NCc2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C18H20FN3S/c19-15-5-7-16(8-6-15)21-18(23)20-13-14-3-9-17(10-4-14)22-11-1-2-12-22/h3-10H,1-2,11-13H2,(H2,20,21,23)
InChIKeyPXYFKOBBMNQTPU-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.91
Rot. Bonds4

About 1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea

1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea (PubChem CID 100626443) has the molecular formula C18H20FN3S and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
PubChem CID100626443
Molecular FormulaC18H20FN3S
Molecular Weight329.44 g/mol
Exact Mass329.14
IUPAC Name1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
SMILESFc1ccc(NC(=S)NCc2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C18H20FN3S/c19-15-5-7-16(8-6-15)21-18(23)20-13-14-3-9-17(10-4-14)22-11-1-2-12-22/h3-10H,1-2,11-13H2,(H2,20,21,23)
InChIKeyPXYFKOBBMNQTPU-UHFFFAOYSA-N
XLogP3.91
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.91
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-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 4533202
1-(4-propan-2-yloxyphenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100627186
N,N-dimethyl-4-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzamide
CID 100624395
1-[(4-piperidin-1-ylphenyl)methyl]-3-pyridin-3-ylthiourea
CID 100624677
1-[4-[[(4-fluorophenyl)carbamoylamino]methyl]phenyl]piperidine-3-carboxamide
CID 47062453
N'-(4-fluorophenyl)-N-(4-pyrrolidin-1-ylphenyl)oxamide
CID 108987038
1-(furan-2-ylmethyl)-3-(4-piperidin-1-ylphenyl)thiourea
CID 8626316
methyl 2-chloro-5-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate
CID 100623885
1-[(4-piperidin-1-ylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100624256
1-[4-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100783880
1-(3-fluorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea
CID 100723971
N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
CID 19653683

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea (CID 100626443) is 1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea is Fc1ccc(NC(=S)NCc2ccc(N3CCCC3)cc2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea?
The InChIKey is PXYFKOBBMNQTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3S/c19-15-5-7-16(8-6-15)21-18(23)20-13-14-3-9-17(10-4-14)22-11-1-2-12-22/h3-10H,1-2,11-13H2,(H2,20,21,23).
What are the key properties of 1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea?
1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea has a molecular weight of 329.44 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea is sourced from PubChem (CID 100626443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).