1-[(4-fluorophenyl)methyl]-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea

C20H25FN3OS+ — CID 8564139

IUPAC1-[(4-fluorophenyl)methyl]-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea
SMILESFc1ccc(CNC(=S)N[C@H](C[NH+]2CCOCC2)c2ccccc2)cc1
InChIInChI=1S/C20H24FN3OS/c21-18-8-6-16(7-9-18)14-22-20(26)23-19(17-4-2-1-3-5-17)15-24-10-12-25-13-11-24/h1-9,19H,10-15H2,(H2,22,23,26)/p+1/t19-/m1/s1
InChIKeyITOITIVBSYOBTE-LJQANCHMSA-O
MW374.51 g/mol
LogP1.45
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea

1-[(4-fluorophenyl)methyl]-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea (PubChem CID 8564139) has the molecular formula C20H25FN3OS+ and a molecular weight of 374.51 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea
PubChem CID8564139
Molecular FormulaC20H25FN3OS+
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea
SMILESFc1ccc(CNC(=S)N[C@H](C[NH+]2CCOCC2)c2ccccc2)cc1
InChIInChI=1S/C20H24FN3OS/c21-18-8-6-16(7-9-18)14-22-20(26)23-19(17-4-2-1-3-5-17)15-24-10-12-25-13-11-24/h1-9,19H,10-15H2,(H2,22,23,26)/p+1/t19-/m1/s1
InChIKeyITOITIVBSYOBTE-LJQANCHMSA-O
XLogP1.45
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(4-fluorophenyl)methyl]-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
CID 8563597
1-benzyl-3-(1-phenylpropyl)thiourea
CID 19675340
N-[2-[[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 9149121
1-(3,3-diphenylpropyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 19650233
1-[(4-fluorophenyl)methyl]-3-[1-(4-methylphenyl)propyl]thiourea
CID 19675428
1-(2-chloro-5-nitrophenyl)-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea
CID 8564132
4-chloro-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzamide
CID 9148310
N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 9148319
2-(2-chlorophenoxy)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]acetamide
CID 9148972
[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]azanium
CID 6927909
N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]-4-(trifluoromethoxy)benzamide
CID 9149566
4-methoxy-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]benzamide
CID 9148385

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea (CID 8564139) is 1-[(4-fluorophenyl)methyl]-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea is Fc1ccc(CNC(=S)N[C@H](C[NH+]2CCOCC2)c2ccccc2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea?
The InChIKey is ITOITIVBSYOBTE-LJQANCHMSA-O. The full InChI is InChI=1S/C20H24FN3OS/c21-18-8-6-16(7-9-18)14-22-20(26)23-19(17-4-2-1-3-5-17)15-24-10-12-25-13-11-24/h1-9,19H,10-15H2,(H2,22,23,26)/p+1/t19-/m1/s1.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea?
1-[(4-fluorophenyl)methyl]-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea has a molecular weight of 374.51 g/mol, XLogP of 1.45, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea is sourced from PubChem (CID 8564139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).