1-[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)thiourea

C19H23ClFN3S — CID 8656813

IUPAC1-[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)thiourea
SMILESCc1cc(C)cc(NC(=S)NC[C@H](c2c(F)cccc2Cl)N(C)C)c1
InChIInChI=1S/C19H23ClFN3S/c1-12-8-13(2)10-14(9-12)23-19(25)22-11-17(24(3)4)18-15(20)6-5-7-16(18)21/h5-10,17H,11H2,1-4H3,(H2,22,23,25)/t17-/m1/s1
InChIKeyPLDYXJUJAWSHDU-QGZVFWFLSA-N
MW379.93 g/mol
LogP4.69
Rot. Bonds5

About 1-[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)thiourea

1-[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)thiourea (PubChem CID 8656813) has the molecular formula C19H23ClFN3S and a molecular weight of 379.93 g/mol. Its IUPAC name is 1-[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)thiourea
PubChem CID8656813
Molecular FormulaC19H23ClFN3S
Molecular Weight379.93 g/mol
Exact Mass379.13
IUPAC Name1-[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)thiourea
SMILESCc1cc(C)cc(NC(=S)NC[C@H](c2c(F)cccc2Cl)N(C)C)c1
InChIInChI=1S/C19H23ClFN3S/c1-12-8-13(2)10-14(9-12)23-19(25)22-11-17(24(3)4)18-15(20)6-5-7-16(18)21/h5-10,17H,11H2,1-4H3,(H2,22,23,25)/t17-/m1/s1
InChIKeyPLDYXJUJAWSHDU-QGZVFWFLSA-N
XLogP4.69
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.93
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-(2-chloro-6-fluorophenyl)-2-[(3,5-dimethylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8656810
1-[(2R)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(4-nitrophenyl)thiourea
CID 8656820
1-(3-chloro-2-fluorophenyl)-3-(3,5-dimethylphenyl)thiourea
CID 53365078
[(1S)-1-(2-chloro-6-fluorophenyl)-2-[(4-ethylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8656817
1-[2-(dimethylamino)-2-phenylethyl]-3-(3-fluoro-4-methylphenyl)thiourea
CID 24501843
N-(3-chloro-2-methylphenyl)-2-[(3,5-dimethylphenyl)carbamothioylamino]acetamide
CID 9216946
1-(2-chlorophenyl)-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]thiourea
CID 4837057
1-(2-chlorophenyl)-3-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea
CID 8677582
1-(3-chloro-4-fluorophenyl)-3-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]thiourea
CID 21008720
2-(2,6-dichlorophenyl)-2-(3-fluoro-5-methylanilino)ethanol
CID 79049935
1-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 8658729
[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-(2-chlorophenyl)ethyl]-dimethylazanium
CID 8727723

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)thiourea?
The IUPAC name of 1-[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)thiourea (CID 8656813) is 1-[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)thiourea?
The canonical SMILES for 1-[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)thiourea is Cc1cc(C)cc(NC(=S)NC[C@H](c2c(F)cccc2Cl)N(C)C)c1.
What is the InChIKey of 1-[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)thiourea?
The InChIKey is PLDYXJUJAWSHDU-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H23ClFN3S/c1-12-8-13(2)10-14(9-12)23-19(25)22-11-17(24(3)4)18-15(20)6-5-7-16(18)21/h5-10,17H,11H2,1-4H3,(H2,22,23,25)/t17-/m1/s1.
What are the key properties of 1-[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)thiourea?
1-[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)thiourea has a molecular weight of 379.93 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)thiourea is sourced from PubChem (CID 8656813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).