1-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea

C21H26FN3OS — CID 24501862

IUPAC1-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea
SMILESCOc1ccc(C(CNC(=S)NCc2ccc(F)cc2)N2CCCC2)cc1
InChIInChI=1S/C21H26FN3OS/c1-26-19-10-6-17(7-11-19)20(25-12-2-3-13-25)15-24-21(27)23-14-16-4-8-18(22)9-5-16/h4-11,20H,2-3,12-15H2,1H3,(H2,23,24,27)
InChIKeyPWPRAMWHPQRGOG-UHFFFAOYSA-N
MW387.52 g/mol
LogP3.64
Rot. Bonds7

About 1-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea

1-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea (PubChem CID 24501862) has the molecular formula C21H26FN3OS and a molecular weight of 387.52 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea
PubChem CID24501862
Molecular FormulaC21H26FN3OS
Molecular Weight387.52 g/mol
Exact Mass387.18
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea
SMILESCOc1ccc(C(CNC(=S)NCc2ccc(F)cc2)N2CCCC2)cc1
InChIInChI=1S/C21H26FN3OS/c1-26-19-10-6-17(7-11-19)20(25-12-2-3-13-25)15-24-21(27)23-14-16-4-8-18(22)9-5-16/h4-11,20H,2-3,12-15H2,1H3,(H2,23,24,27)
InChIKeyPWPRAMWHPQRGOG-UHFFFAOYSA-N
XLogP3.64
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]thiourea
CID 7945140
N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30631305
N'-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N-[(4-methoxyphenyl)methyl]oxamide
CID 30835452
2-(4-fluorophenoxy)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 17014584
1-(4-fluorophenyl)-3-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]urea
CID 43016379
(2R)-2-(4-fluorophenoxy)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 31140460
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea
CID 41093039
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea
CID 27057461
N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4-methoxyphenyl)-4-oxobutanamide
CID 110623858
1-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(3-methylphenyl)thiourea
CID 8683575
N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(4-methoxyphenyl)acetamide
CID 30834692
4-fluoro-N-[1-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 43006594

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea (CID 24501862) is 1-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea is COc1ccc(C(CNC(=S)NCc2ccc(F)cc2)N2CCCC2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea?
The InChIKey is PWPRAMWHPQRGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3OS/c1-26-19-10-6-17(7-11-19)20(25-12-2-3-13-25)15-24-21(27)23-14-16-4-8-18(22)9-5-16/h4-11,20H,2-3,12-15H2,1H3,(H2,23,24,27).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea?
1-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea has a molecular weight of 387.52 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea is sourced from PubChem (CID 24501862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).