1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea

C19H24N4O2S — CID 8656435

IUPAC1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea
SMILESCCc1ccc([C@@H](CNC(=S)Nc2ccc([N+](=O)[O-])cc2)N(C)C)cc1
InChIInChI=1S/C19H24N4O2S/c1-4-14-5-7-15(8-6-14)18(22(2)3)13-20-19(26)21-16-9-11-17(12-10-16)23(24)25/h5-12,18H,4,13H2,1-3H3,(H2,20,21,26)/t18-/m1/s1
InChIKeyIURDMNFFYKKMPR-GOSISDBHSA-N
MW372.49 g/mol
LogP3.75
Rot. Bonds7

About 1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea

1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea (PubChem CID 8656435) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is 1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea
PubChem CID8656435
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea
SMILESCCc1ccc([C@@H](CNC(=S)Nc2ccc([N+](=O)[O-])cc2)N(C)C)cc1
InChIInChI=1S/C19H24N4O2S/c1-4-14-5-7-15(8-6-14)18(22(2)3)13-20-19(26)21-16-9-11-17(12-10-16)23(24)25/h5-12,18H,4,13H2,1-3H3,(H2,20,21,26)/t18-/m1/s1
InChIKeyIURDMNFFYKKMPR-GOSISDBHSA-N
XLogP3.75
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.75
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-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 8656372
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]thiourea
CID 8656417
1-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 8655053
1-[(2R)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(4-nitrophenyl)thiourea
CID 8656820
1-(2,2-diphenylethyl)-3-(4-nitrophenyl)thiourea
CID 8658929
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-fluoro-4-nitrobenzamide
CID 87021093
1-(4-ethylphenyl)-3-[(4-nitrobenzoyl)amino]thiourea
CID 7988155
dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-phenylethyl]azanium
CID 8659697
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-nitrobenzamide
CID 51186743
1-(2-chloro-5-nitrophenyl)-3-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiourea
CID 8771421
1-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]-3-(4-nitrophenyl)thiourea
CID 7470196
2-[(4-nitrophenyl)carbamothioylamino]ethyl-di(propan-2-yl)azanium
CID 8659731

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea (CID 8656435) is 1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea is CCc1ccc([C@@H](CNC(=S)Nc2ccc([N+](=O)[O-])cc2)N(C)C)cc1.
What is the InChIKey of 1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea?
The InChIKey is IURDMNFFYKKMPR-GOSISDBHSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-4-14-5-7-15(8-6-14)18(22(2)3)13-20-19(26)21-16-9-11-17(12-10-16)23(24)25/h5-12,18H,4,13H2,1-3H3,(H2,20,21,26)/t18-/m1/s1.
What are the key properties of 1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea?
1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea has a molecular weight of 372.49 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 8656435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).