3-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea

C19H25FN3OS2+ — CID 8675644

IUPAC3-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESFc1ccc(NC(=S)N(CCC[NH+]2CCOCC2)Cc2cccs2)cc1
InChIInChI=1S/C19H24FN3OS2/c20-16-4-6-17(7-5-16)21-19(25)23(15-18-3-1-14-26-18)9-2-8-22-10-12-24-13-11-22/h1,3-7,14H,2,8-13,15H2,(H,21,25)/p+1
InChIKeyGSRRLIDAYUNXED-UHFFFAOYSA-O
MW394.56 g/mol
LogP2.39
Rot. Bonds7

About 3-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea

3-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 8675644) has the molecular formula C19H25FN3OS2+ and a molecular weight of 394.56 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID8675644
Molecular FormulaC19H25FN3OS2+
Molecular Weight394.56 g/mol
Exact Mass394.14
IUPAC Name3-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESFc1ccc(NC(=S)N(CCC[NH+]2CCOCC2)Cc2cccs2)cc1
InChIInChI=1S/C19H24FN3OS2/c20-16-4-6-17(7-5-16)21-19(25)23(15-18-3-1-14-26-18)9-2-8-22-10-12-24-13-11-22/h1,3-7,14H,2,8-13,15H2,(H,21,25)/p+1
InChIKeyGSRRLIDAYUNXED-UHFFFAOYSA-O
XLogP2.39
TPSA28.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-1-(3-piperidin-1-ium-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4080890
3-(4-fluorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 7988241
3-(3-chloro-4-methylphenyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 3605074
3-(4-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8628567
3-(4-chloro-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4144896
3-[4-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 7943669
3-(4-fluorophenyl)-1-propyl-1-(thiophen-2-ylmethyl)urea
CID 22510485
3-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4164298
1-ethyl-3-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)urea
CID 27871706
3-(4-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 3349072
4-tert-butyl-N-(3-morpholin-4-ium-4-ylpropyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 4547942
3-(3-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8561767

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea (CID 8675644) is 3-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea is Fc1ccc(NC(=S)N(CCC[NH+]2CCOCC2)Cc2cccs2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is GSRRLIDAYUNXED-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H24FN3OS2/c20-16-4-6-17(7-5-16)21-19(25)23(15-18-3-1-14-26-18)9-2-8-22-10-12-24-13-11-22/h1,3-7,14H,2,8-13,15H2,(H,21,25)/p+1.
What are the key properties of 3-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
3-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 394.56 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 8675644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).