1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]thiourea

C20H25F2N3OS — CID 8656417

IUPAC1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]thiourea
SMILESCCc1ccc([C@H](CNC(=S)Nc2ccc(OC(F)F)cc2)N(C)C)cc1
InChIInChI=1S/C20H25F2N3OS/c1-4-14-5-7-15(8-6-14)18(25(2)3)13-23-20(27)24-16-9-11-17(12-10-16)26-19(21)22/h5-12,18-19H,4,13H2,1-3H3,(H2,23,24,27)/t18-/m0/s1
InChIKeyXSPYZKOLEBGTSX-SFHVURJKSA-N
MW393.50 g/mol
LogP4.44
Rot. Bonds8

About 1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]thiourea

1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]thiourea (PubChem CID 8656417) has the molecular formula C20H25F2N3OS and a molecular weight of 393.50 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]thiourea
PubChem CID8656417
Molecular FormulaC20H25F2N3OS
Molecular Weight393.50 g/mol
Exact Mass393.17
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]thiourea
SMILESCCc1ccc([C@H](CNC(=S)Nc2ccc(OC(F)F)cc2)N(C)C)cc1
InChIInChI=1S/C20H25F2N3OS/c1-4-14-5-7-15(8-6-14)18(25(2)3)13-23-20(27)24-16-9-11-17(12-10-16)26-19(21)22/h5-12,18-19H,4,13H2,1-3H3,(H2,23,24,27)/t18-/m0/s1
InChIKeyXSPYZKOLEBGTSX-SFHVURJKSA-N
XLogP4.44
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 54.44
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

1-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 8656372
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]thiourea
CID 8656322
1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 8656435
1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8681969
3-[4-(difluoromethoxy)phenyl]-1-[(4-ethylphenyl)methyl]-1-methylthiourea
CID 8680660
1-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(4-ethoxyphenyl)thiourea
CID 7943967
1-[4-(difluoromethoxy)phenyl]-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]thiourea
CID 8656067
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(dimethylamino)phenyl]thiourea
CID 5018958
1-(3-chloro-4-fluorophenyl)-3-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]thiourea
CID 21008720
1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea
CID 2449597
2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]ethyl-diethylazanium
CID 8619731
1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(2,3-dimethylphenyl)thiourea
CID 8656397

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]thiourea?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]thiourea (CID 8656417) is 1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]thiourea?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]thiourea is CCc1ccc([C@H](CNC(=S)Nc2ccc(OC(F)F)cc2)N(C)C)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]thiourea?
The InChIKey is XSPYZKOLEBGTSX-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25F2N3OS/c1-4-14-5-7-15(8-6-14)18(25(2)3)13-23-20(27)24-16-9-11-17(12-10-16)26-19(21)22/h5-12,18-19H,4,13H2,1-3H3,(H2,23,24,27)/t18-/m0/s1.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]thiourea?
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]thiourea has a molecular weight of 393.50 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]thiourea is sourced from PubChem (CID 8656417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).