1-[(2R)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(4-nitrophenyl)thiourea

C17H18ClFN4O2S — CID 8656820

IUPAC1-[(2R)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(4-nitrophenyl)thiourea
SMILESCN(C)[C@@H](CNC(=S)Nc1ccc([N+](=O)[O-])cc1)c1c(F)cccc1Cl
InChIInChI=1S/C17H18ClFN4O2S/c1-22(2)15(16-13(18)4-3-5-14(16)19)10-20-17(26)21-11-6-8-12(9-7-11)23(24)25/h3-9,15H,10H2,1-2H3,(H2,20,21,26)/t15-/m0/s1
InChIKeyRAISRFNLZKXZQD-HNNXBMFYSA-N
MW396.88 g/mol
LogP3.98
Rot. Bonds6

About 1-[(2R)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(4-nitrophenyl)thiourea

1-[(2R)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(4-nitrophenyl)thiourea (PubChem CID 8656820) has the molecular formula C17H18ClFN4O2S and a molecular weight of 396.88 g/mol. Its IUPAC name is 1-[(2R)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[(2R)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(4-nitrophenyl)thiourea
PubChem CID8656820
Molecular FormulaC17H18ClFN4O2S
Molecular Weight396.88 g/mol
Exact Mass396.08
IUPAC Name1-[(2R)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(4-nitrophenyl)thiourea
SMILESCN(C)[C@@H](CNC(=S)Nc1ccc([N+](=O)[O-])cc1)c1c(F)cccc1Cl
InChIInChI=1S/C17H18ClFN4O2S/c1-22(2)15(16-13(18)4-3-5-14(16)19)10-20-17(26)21-11-6-8-12(9-7-11)23(24)25/h3-9,15H,10H2,1-2H3,(H2,20,21,26)/t15-/m0/s1
InChIKeyRAISRFNLZKXZQD-HNNXBMFYSA-N
XLogP3.98
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)thiourea
CID 8656813
1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 8656435
1-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 8655053
1-(2,2-diphenylethyl)-3-(4-nitrophenyl)thiourea
CID 8658929
[(1S)-1-(2-chloro-6-fluorophenyl)-2-[(4-ethylphenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8656817
N-[2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 42907237
1-chloro-2-[1-chloro-2-(4-nitrophenyl)ethyl]-3-fluorobenzene
CID 63518677
dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-phenylethyl]azanium
CID 8659697
2-(2-chloro-6-fluorophenyl)-3-(4-nitrophenyl)propanoic acid
CID 82139950
2,6-dichloro-N-(4-nitrophenyl)benzamide
CID 4206634
2,6-difluoro-N-(4-nitrophenyl)benzamide
CID 2841260
1-(2-chloro-5-nitrophenyl)-3-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiourea
CID 8771421

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[(2R)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(4-nitrophenyl)thiourea (CID 8656820) is 1-[(2R)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[(2R)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[(2R)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(4-nitrophenyl)thiourea is CN(C)[C@@H](CNC(=S)Nc1ccc([N+](=O)[O-])cc1)c1c(F)cccc1Cl.
What is the InChIKey of 1-[(2R)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(4-nitrophenyl)thiourea?
The InChIKey is RAISRFNLZKXZQD-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18ClFN4O2S/c1-22(2)15(16-13(18)4-3-5-14(16)19)10-20-17(26)21-11-6-8-12(9-7-11)23(24)25/h3-9,15H,10H2,1-2H3,(H2,20,21,26)/t15-/m0/s1.
What are the key properties of 1-[(2R)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(4-nitrophenyl)thiourea?
1-[(2R)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(4-nitrophenyl)thiourea has a molecular weight of 396.88 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 8656820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).