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

C19H23F2N3O2S — CID 8656322

IUPAC1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]thiourea
SMILESCOc1cccc([C@H](CNC(=S)Nc2ccc(OC(F)F)cc2)N(C)C)c1
InChIInChI=1S/C19H23F2N3O2S/c1-24(2)17(13-5-4-6-16(11-13)25-3)12-22-19(27)23-14-7-9-15(10-8-14)26-18(20)21/h4-11,17-18H,12H2,1-3H3,(H2,22,23,27)/t17-/m0/s1
InChIKeyPFXKLHMRNTTXLQ-KRWDZBQOSA-N
MW395.48 g/mol
LogP3.89
Rot. Bonds8

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

1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]thiourea (PubChem CID 8656322) has the molecular formula C19H23F2N3O2S and a molecular weight of 395.48 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]thiourea
PubChem CID8656322
Molecular FormulaC19H23F2N3O2S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]thiourea
SMILESCOc1cccc([C@H](CNC(=S)Nc2ccc(OC(F)F)cc2)N(C)C)c1
InChIInChI=1S/C19H23F2N3O2S/c1-24(2)17(13-5-4-6-16(11-13)25-3)12-22-19(27)23-14-7-9-15(10-8-14)26-18(20)21/h4-11,17-18H,12H2,1-3H3,(H2,22,23,27)/t17-/m0/s1
InChIKeyPFXKLHMRNTTXLQ-KRWDZBQOSA-N
XLogP3.89
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(difluoromethoxy)phenyl]-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]acetamide
CID 51251248
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]thiourea
CID 8656417
1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8681969
1-[4-(difluoromethoxy)phenyl]-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]thiourea
CID 8656067
[(1R)-1-(3-methoxyphenyl)-2-[(4-propan-2-ylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8656279
1-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(4-ethoxyphenyl)thiourea
CID 7943967
1-[(2R)-2-(diethylamino)-2-phenylethyl]-3-(4-methoxyphenyl)thiourea
CID 8656989
1-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(3-methoxyphenyl)thiourea
CID 2477457
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylpropanamide
CID 51186668
1-(3,4-dichlorophenyl)-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea
CID 24528863
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea
CID 8657164
1-[(2R)-2-(dimethylamino)-2-pyridin-3-ylethyl]-3-(4-ethoxyphenyl)thiourea
CID 40516457

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]thiourea (CID 8656322) is 1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]thiourea is COc1cccc([C@H](CNC(=S)Nc2ccc(OC(F)F)cc2)N(C)C)c1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]thiourea?
The InChIKey is PFXKLHMRNTTXLQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23F2N3O2S/c1-24(2)17(13-5-4-6-16(11-13)25-3)12-22-19(27)23-14-7-9-15(10-8-14)26-18(20)21/h4-11,17-18H,12H2,1-3H3,(H2,22,23,27)/t17-/m0/s1.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]thiourea?
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]thiourea has a molecular weight of 395.48 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 8656322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).