1-[(2-fluorophenyl)methyl]-3-(3-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea

C21H26FN3OS — CID 3356623

IUPAC1-[(2-fluorophenyl)methyl]-3-(3-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
SMILESCc1cccc(NC(=S)N(CCN2CCOCC2)Cc2ccccc2F)c1
InChIInChI=1S/C21H26FN3OS/c1-17-5-4-7-19(15-17)23-21(27)25(10-9-24-11-13-26-14-12-24)16-18-6-2-3-8-20(18)22/h2-8,15H,9-14,16H2,1H3,(H,23,27)
InChIKeyBCJUEBNBIWEMBZ-UHFFFAOYSA-N
MW387.52 g/mol
LogP3.67
Rot. Bonds6

About 1-[(2-fluorophenyl)methyl]-3-(3-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea

1-[(2-fluorophenyl)methyl]-3-(3-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea (PubChem CID 3356623) has the molecular formula C21H26FN3OS and a molecular weight of 387.52 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-3-(3-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-3-(3-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
PubChem CID3356623
Molecular FormulaC21H26FN3OS
Molecular Weight387.52 g/mol
Exact Mass387.18
IUPAC Name1-[(2-fluorophenyl)methyl]-3-(3-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
SMILESCc1cccc(NC(=S)N(CCN2CCOCC2)Cc2ccccc2F)c1
InChIInChI=1S/C21H26FN3OS/c1-17-5-4-7-19(15-17)23-21(27)25(10-9-24-11-13-26-14-12-24)16-18-6-2-3-8-20(18)22/h2-8,15H,9-14,16H2,1H3,(H,23,27)
InChIKeyBCJUEBNBIWEMBZ-UHFFFAOYSA-N
XLogP3.67
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-3-(3-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-3-(3-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea (CID 3356623) is 1-[(2-fluorophenyl)methyl]-3-(3-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-3-(3-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-3-(3-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea is Cc1cccc(NC(=S)N(CCN2CCOCC2)Cc2ccccc2F)c1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-3-(3-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is BCJUEBNBIWEMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3OS/c1-17-5-4-7-19(15-17)23-21(27)25(10-9-24-11-13-26-14-12-24)16-18-6-2-3-8-20(18)22/h2-8,15H,9-14,16H2,1H3,(H,23,27).
What are the key properties of 1-[(2-fluorophenyl)methyl]-3-(3-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea?
1-[(2-fluorophenyl)methyl]-3-(3-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 387.52 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-3-(3-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 3356623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).