1-[(4-fluorophenyl)methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiourea

C20H24FN3S — CID 8562911

IUPAC1-[(4-fluorophenyl)methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiourea
SMILESFc1ccc(CNC(=S)NCc2ccccc2CN2CCCC2)cc1
InChIInChI=1S/C20H24FN3S/c21-19-9-7-16(8-10-19)13-22-20(25)23-14-17-5-1-2-6-18(17)15-24-11-3-4-12-24/h1-2,5-10H,3-4,11-15H2,(H2,22,23,25)
InChIKeyHJGBTTMDPJHOCN-UHFFFAOYSA-N
MW357.50 g/mol
LogP3.59
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiourea

1-[(4-fluorophenyl)methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiourea (PubChem CID 8562911) has the molecular formula C20H24FN3S and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiourea
PubChem CID8562911
Molecular FormulaC20H24FN3S
Molecular Weight357.50 g/mol
Exact Mass357.17
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiourea
SMILESFc1ccc(CNC(=S)NCc2ccccc2CN2CCCC2)cc1
InChIInChI=1S/C20H24FN3S/c21-19-9-7-16(8-10-19)13-22-20(25)23-14-17-5-1-2-6-18(17)15-24-11-3-4-12-24/h1-2,5-10H,3-4,11-15H2,(H2,22,23,25)
InChIKeyHJGBTTMDPJHOCN-UHFFFAOYSA-N
XLogP3.59
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.59
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

1-[(4-fluorophenyl)methyl]-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea
CID 8500314
1-[(4-fluorophenyl)methyl]-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 133204271
1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 8500320
N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
CID 19653683
1-(2,6-difluorophenyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiourea
CID 100749554
(2R)-2-(4-fluorophenoxy)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 31644449
2-(2-fluorophenyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 8810729
1-[2-(4-fluorophenoxy)ethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 55743958
1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100626443
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 46493843
N-[(4-fluorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1-carboxamide
CID 38159048
1-[(4-fluorophenyl)methyl]pyrrolidine
CID 10631195

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiourea (CID 8562911) is 1-[(4-fluorophenyl)methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiourea is Fc1ccc(CNC(=S)NCc2ccccc2CN2CCCC2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiourea?
The InChIKey is HJGBTTMDPJHOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3S/c21-19-9-7-16(8-10-19)13-22-20(25)23-14-17-5-1-2-6-18(17)15-24-11-3-4-12-24/h1-2,5-10H,3-4,11-15H2,(H2,22,23,25).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiourea?
1-[(4-fluorophenyl)methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiourea has a molecular weight of 357.50 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 8562911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).