1-(4-bromo-2-fluorophenyl)-3-[(4-morpholin-4-ylphenyl)methyl]thiourea

C18H19BrFN3OS — CID 100625305

IUPAC1-(4-bromo-2-fluorophenyl)-3-[(4-morpholin-4-ylphenyl)methyl]thiourea
SMILESFc1cc(Br)ccc1NC(=S)NCc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C18H19BrFN3OS/c19-14-3-6-17(16(20)11-14)22-18(25)21-12-13-1-4-15(5-2-13)23-7-9-24-10-8-23/h1-6,11H,7-10,12H2,(H2,21,22,25)
InChIKeySCPLUDPOKYSOIV-UHFFFAOYSA-N
MW424.34 g/mol
LogP3.91
Rot. Bonds4

About 1-(4-bromo-2-fluorophenyl)-3-[(4-morpholin-4-ylphenyl)methyl]thiourea

1-(4-bromo-2-fluorophenyl)-3-[(4-morpholin-4-ylphenyl)methyl]thiourea (PubChem CID 100625305) has the molecular formula C18H19BrFN3OS and a molecular weight of 424.34 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-[(4-morpholin-4-ylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-[(4-morpholin-4-ylphenyl)methyl]thiourea
PubChem CID100625305
Molecular FormulaC18H19BrFN3OS
Molecular Weight424.34 g/mol
Exact Mass423.04
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-[(4-morpholin-4-ylphenyl)methyl]thiourea
SMILESFc1cc(Br)ccc1NC(=S)NCc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C18H19BrFN3OS/c19-14-3-6-17(16(20)11-14)22-18(25)21-12-13-1-4-15(5-2-13)23-7-9-24-10-8-23/h1-6,11H,7-10,12H2,(H2,21,22,25)
InChIKeySCPLUDPOKYSOIV-UHFFFAOYSA-N
XLogP3.91
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-chlorophenyl)-3-[(4-morpholin-4-ylphenyl)methyl]thiourea
CID 94494667
1-(4-bromo-2-fluorophenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
CID 100636081
1-(4-bromo-2-fluorophenyl)-3-ethylthiourea
CID 8669013
3-bromo-N-[(4-morpholin-4-ylphenyl)methyl]benzamide
CID 110405123
1-(2-fluorophenyl)-3-(4-morpholin-4-ylphenyl)thiourea
CID 8625478
1-(2,4-dimorpholin-4-ylphenyl)-3-prop-2-enylthiourea
CID 8654277
1-(5-methyl-2-pyridinyl)-3-[(4-morpholin-4-ylphenyl)methyl]thiourea
CID 100625898
3-(2,4-difluorophenyl)-1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]urea
CID 46649991
1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100626443
1-(4-bromo-2-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 46924188
(4-morpholin-4-ylphenyl)methylurea
CID 142276122
1-(3,5-dimethylphenyl)-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiourea
CID 8600037

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[(4-morpholin-4-ylphenyl)methyl]thiourea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[(4-morpholin-4-ylphenyl)methyl]thiourea (CID 100625305) is 1-(4-bromo-2-fluorophenyl)-3-[(4-morpholin-4-ylphenyl)methyl]thiourea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-[(4-morpholin-4-ylphenyl)methyl]thiourea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-[(4-morpholin-4-ylphenyl)methyl]thiourea is Fc1cc(Br)ccc1NC(=S)NCc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-[(4-morpholin-4-ylphenyl)methyl]thiourea?
The InChIKey is SCPLUDPOKYSOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFN3OS/c19-14-3-6-17(16(20)11-14)22-18(25)21-12-13-1-4-15(5-2-13)23-7-9-24-10-8-23/h1-6,11H,7-10,12H2,(H2,21,22,25).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-[(4-morpholin-4-ylphenyl)methyl]thiourea?
1-(4-bromo-2-fluorophenyl)-3-[(4-morpholin-4-ylphenyl)methyl]thiourea has a molecular weight of 424.34 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-[(4-morpholin-4-ylphenyl)methyl]thiourea is sourced from PubChem (CID 100625305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).