1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]thiourea

C18H22F2N3OS3+ — CID 2310167

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]thiourea
SMILESFC(F)Sc1ccc(NC(=S)NC[C@H](c2cccs2)[NH+]2CCOCC2)cc1
InChIInChI=1S/C18H21F2N3OS3/c19-17(20)27-14-5-3-13(4-6-14)22-18(25)21-12-15(16-2-1-11-26-16)23-7-9-24-10-8-23/h1-6,11,15,17H,7-10,12H2,(H2,21,22,25)/p+1/t15-/m1/s1
InChIKeyAWATUWFBXAEFTO-OAHLLOKOSA-O
MW430.59 g/mol
LogP3.01
Rot. Bonds7

About 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]thiourea

1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]thiourea (PubChem CID 2310167) has the molecular formula C18H22F2N3OS3+ and a molecular weight of 430.59 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]thiourea
PubChem CID2310167
Molecular FormulaC18H22F2N3OS3+
Molecular Weight430.59 g/mol
Exact Mass430.09
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]thiourea
SMILESFC(F)Sc1ccc(NC(=S)NC[C@H](c2cccs2)[NH+]2CCOCC2)cc1
InChIInChI=1S/C18H21F2N3OS3/c19-17(20)27-14-5-3-13(4-6-14)22-18(25)21-12-15(16-2-1-11-26-16)23-7-9-24-10-8-23/h1-6,11,15,17H,7-10,12H2,(H2,21,22,25)/p+1/t15-/m1/s1
InChIKeyAWATUWFBXAEFTO-OAHLLOKOSA-O
XLogP3.01
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]thiourea
CID 8683527
1-(4-ethoxyphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea
CID 8656924
1-(3-methylphenyl)-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea
CID 8657265
1-(3-methylphenyl)-3-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea
CID 8657261
1-(2-fluorophenyl)-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea
CID 8696897
1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea
CID 8696707
1-(4-ethylphenyl)-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
CID 8684247
1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 2373595
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea
CID 8657168
1-(2,6-diethylphenyl)-3-[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea
CID 8656960
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea
CID 7853719
1-(4-chlorophenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
CID 8788344

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]thiourea?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]thiourea (CID 2310167) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]thiourea.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]thiourea?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]thiourea is FC(F)Sc1ccc(NC(=S)NC[C@H](c2cccs2)[NH+]2CCOCC2)cc1.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]thiourea?
The InChIKey is AWATUWFBXAEFTO-OAHLLOKOSA-O. The full InChI is InChI=1S/C18H21F2N3OS3/c19-17(20)27-14-5-3-13(4-6-14)22-18(25)21-12-15(16-2-1-11-26-16)23-7-9-24-10-8-23/h1-6,11,15,17H,7-10,12H2,(H2,21,22,25)/p+1/t15-/m1/s1.
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]thiourea?
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]thiourea has a molecular weight of 430.59 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]thiourea is sourced from PubChem (CID 2310167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).