1-(3-chloro-4-fluorophenyl)-3-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]thiourea

C19H23ClFN3OS — CID 21008720

IUPAC1-(3-chloro-4-fluorophenyl)-3-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]thiourea
SMILESCCOc1ccc(C(CNC(=S)Nc2ccc(F)c(Cl)c2)N(C)C)cc1
InChIInChI=1S/C19H23ClFN3OS/c1-4-25-15-8-5-13(6-9-15)18(24(2)3)12-22-19(26)23-14-7-10-17(21)16(20)11-14/h5-11,18H,4,12H2,1-3H3,(H2,22,23,26)
InChIKeyVHVNQQMKAQAMCK-UHFFFAOYSA-N
MW395.93 g/mol
LogP4.47
Rot. Bonds7

About 1-(3-chloro-4-fluorophenyl)-3-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]thiourea

1-(3-chloro-4-fluorophenyl)-3-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]thiourea (PubChem CID 21008720) has the molecular formula C19H23ClFN3OS and a molecular weight of 395.93 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]thiourea
PubChem CID21008720
Molecular FormulaC19H23ClFN3OS
Molecular Weight395.93 g/mol
Exact Mass395.12
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]thiourea
SMILESCCOc1ccc(C(CNC(=S)Nc2ccc(F)c(Cl)c2)N(C)C)cc1
InChIInChI=1S/C19H23ClFN3OS/c1-4-25-15-8-5-13(6-9-15)18(24(2)3)12-22-19(26)23-14-7-10-17(21)16(20)11-14/h5-11,18H,4,12H2,1-3H3,(H2,22,23,26)
InChIKeyVHVNQQMKAQAMCK-UHFFFAOYSA-N
XLogP4.47
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 54.47
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-phenylethyl]-3-(4-ethoxyphenyl)thiourea
CID 7943967
1-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 8656372
1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 8658729
1-[(2R)-2-(dimethylamino)-2-pyridin-3-ylethyl]-3-(4-ethoxyphenyl)thiourea
CID 40516457
1-[2-(dimethylamino)-2-pyridin-3-ylethyl]-3-(4-ethoxyphenyl)thiourea
CID 3606263
[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 8771402
1-[2-(dimethylamino)-2-phenylethyl]-3-(3-fluoro-4-methylphenyl)thiourea
CID 24501843
1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 42645364
1-(3-chloro-4-fluorophenyl)-3-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]thiourea
CID 8768139
1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8681969
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]thiourea
CID 8656417
N-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]-3,4-difluorobenzamide
CID 45001628

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]thiourea (CID 21008720) is 1-(3-chloro-4-fluorophenyl)-3-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]thiourea is CCOc1ccc(C(CNC(=S)Nc2ccc(F)c(Cl)c2)N(C)C)cc1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]thiourea?
The InChIKey is VHVNQQMKAQAMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN3OS/c1-4-25-15-8-5-13(6-9-15)18(24(2)3)12-22-19(26)23-14-7-10-17(21)16(20)11-14/h5-11,18H,4,12H2,1-3H3,(H2,22,23,26).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]thiourea has a molecular weight of 395.93 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 21008720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).