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

C21H25ClFN3O2S — CID 4099431

IUPAC3-(4-chloro-3-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
SMILESCOc1cc(NC(=S)N(CCN2CCOCC2)Cc2ccccc2F)ccc1Cl
InChIInChI=1S/C21H25ClFN3O2S/c1-27-20-14-17(6-7-18(20)22)24-21(29)26(9-8-25-10-12-28-13-11-25)15-16-4-2-3-5-19(16)23/h2-7,14H,8-13,15H2,1H3,(H,24,29)
InChIKeyGHJCFNNVEIXTOM-UHFFFAOYSA-N
MW437.97 g/mol
LogP4.02
Rot. Bonds7

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

3-(4-chloro-3-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea (PubChem CID 4099431) has the molecular formula C21H25ClFN3O2S and a molecular weight of 437.97 g/mol. Its IUPAC name is 3-(4-chloro-3-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name3-(4-chloro-3-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
PubChem CID4099431
Molecular FormulaC21H25ClFN3O2S
Molecular Weight437.97 g/mol
Exact Mass437.13
IUPAC Name3-(4-chloro-3-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
SMILESCOc1cc(NC(=S)N(CCN2CCOCC2)Cc2ccccc2F)ccc1Cl
InChIInChI=1S/C21H25ClFN3O2S/c1-27-20-14-17(6-7-18(20)22)24-21(29)26(9-8-25-10-12-28-13-11-25)15-16-4-2-3-5-19(16)23/h2-7,14H,8-13,15H2,1H3,(H,24,29)
InChIKeyGHJCFNNVEIXTOM-UHFFFAOYSA-N
XLogP4.02
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.97
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(4-chloro-3-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 3-(4-chloro-3-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea (CID 4099431) is 3-(4-chloro-3-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 3-(4-chloro-3-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 3-(4-chloro-3-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea is COc1cc(NC(=S)N(CCN2CCOCC2)Cc2ccccc2F)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is GHJCFNNVEIXTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3O2S/c1-27-20-14-17(6-7-18(20)22)24-21(29)26(9-8-25-10-12-28-13-11-25)15-16-4-2-3-5-19(16)23/h2-7,14H,8-13,15H2,1H3,(H,24,29).
What are the key properties of 3-(4-chloro-3-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
3-(4-chloro-3-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 437.97 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 4099431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).