1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

C16H24F2N3O2S+ — CID 9283612

IUPAC1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESFC(F)Oc1ccc(CCNC(=S)NCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C16H23F2N3O2S/c17-15(18)23-14-3-1-13(2-4-14)5-6-19-16(24)20-7-8-21-9-11-22-12-10-21/h1-4,15H,5-12H2,(H2,19,20,24)/p+1
InChIKeyZGWVQJFVMGSGDW-UHFFFAOYSA-O
MW360.45 g/mol
LogP0.21
Rot. Bonds8

About 1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 9283612) has the molecular formula C16H24F2N3O2S+ and a molecular weight of 360.45 g/mol. Its IUPAC name is 1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID9283612
Molecular FormulaC16H24F2N3O2S+
Molecular Weight360.45 g/mol
Exact Mass360.16
IUPAC Name1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESFC(F)Oc1ccc(CCNC(=S)NCC[NH+]2CCOCC2)cc1
InChIInChI=1S/C16H23F2N3O2S/c17-15(18)23-14-3-1-13(2-4-14)5-6-19-16(24)20-7-8-21-9-11-22-12-10-21/h1-4,15H,5-12H2,(H2,19,20,24)/p+1
InChIKeyZGWVQJFVMGSGDW-UHFFFAOYSA-O
XLogP0.21
TPSA46.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3-[2-[4-(difluoromethoxy)phenyl]ethyl]thiourea
CID 9283611
1-(2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7303712
1-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8768103
1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 9283623
2-amino-N-[2-[4-(difluoromethoxy)phenyl]ethyl]acetamide
CID 60672445
N-[4-(difluoromethoxy)phenyl]-4-(morpholin-4-ium-4-ylmethyl)benzamide
CID 9046550
1-(4-ethylphenyl)-3-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)thiourea
CID 8618793
1-(2-morpholin-4-ium-4-ylethyl)-3-[[(2R)-2-naphthalen-2-yloxypropanoyl]amino]thiourea
CID 8767625
(1R)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-(oxan-4-yl)ethanamine
CID 97229301
(2S)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-methylbutanamide
CID 94018114
2-amino-N-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]acetamide
CID 61258827
1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8678796

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 9283612) is 1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is FC(F)Oc1ccc(CCNC(=S)NCC[NH+]2CCOCC2)cc1.
What is the InChIKey of 1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is ZGWVQJFVMGSGDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23F2N3O2S/c17-15(18)23-14-3-1-13(2-4-14)5-6-19-16(24)20-7-8-21-9-11-22-12-10-21/h1-4,15H,5-12H2,(H2,19,20,24)/p+1.
What are the key properties of 1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea has a molecular weight of 360.45 g/mol, XLogP of 0.21, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 9283612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).