1-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(4-phenylphenyl)ethyl]thiourea

C21H18ClN3O2S — CID 7943742

IUPAC1-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(4-phenylphenyl)ethyl]thiourea
SMILESC[C@H](NC(=S)Nc1cc([N+](=O)[O-])ccc1Cl)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H18ClN3O2S/c1-14(15-7-9-17(10-8-15)16-5-3-2-4-6-16)23-21(28)24-20-13-18(25(26)27)11-12-19(20)22/h2-14H,1H3,(H2,23,24,28)/t14-/m0/s1
InChIKeyPQFGAEOZNWNJJJ-AWEZNQCLSA-N
MW411.91 g/mol
LogP5.96
Rot. Bonds5

About 1-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(4-phenylphenyl)ethyl]thiourea

1-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(4-phenylphenyl)ethyl]thiourea (PubChem CID 7943742) has the molecular formula C21H18ClN3O2S and a molecular weight of 411.91 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(4-phenylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(4-phenylphenyl)ethyl]thiourea
PubChem CID7943742
Molecular FormulaC21H18ClN3O2S
Molecular Weight411.91 g/mol
Exact Mass411.08
IUPAC Name1-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(4-phenylphenyl)ethyl]thiourea
SMILESC[C@H](NC(=S)Nc1cc([N+](=O)[O-])ccc1Cl)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H18ClN3O2S/c1-14(15-7-9-17(10-8-15)16-5-3-2-4-6-16)23-21(28)24-20-13-18(25(26)27)11-12-19(20)22/h2-14H,1H3,(H2,23,24,28)/t14-/m0/s1
InChIKeyPQFGAEOZNWNJJJ-AWEZNQCLSA-N
XLogP5.96
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.91
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(furan-2-yl)ethyl]thiourea
CID 9283923
1-(2-chloro-5-nitrophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
CID 7942864
1-(2-chloro-5-nitrophenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9233103
N-(2-chloro-5-nitrophenyl)-4-phenylbenzamide
CID 5222418
1-(2-chloro-5-nitrophenyl)-3-[(1S)-2-morpholin-4-ium-4-yl-1-phenylethyl]thiourea
CID 8564132
N-(2-chloro-5-nitrophenyl)-2-(4-phenylphenyl)acetamide
CID 92556751
1-(2-chloro-5-nitrophenyl)-3-(4-methylphenyl)thiourea
CID 17283738
methyl 4-chloro-3-[[(1S)-1-phenylethyl]carbamothioylamino]benzoate
CID 100583476
1-acetamido-3-(2-chloro-5-nitrophenyl)thiourea
CID 7942937
2-chloro-5-nitro-N-(2-phenylpropyl)aniline
CID 43718780
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 801902
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-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(4-phenylphenyl)ethyl]thiourea?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(4-phenylphenyl)ethyl]thiourea (CID 7943742) is 1-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(4-phenylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(4-phenylphenyl)ethyl]thiourea?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(4-phenylphenyl)ethyl]thiourea is C[C@H](NC(=S)Nc1cc([N+](=O)[O-])ccc1Cl)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(4-phenylphenyl)ethyl]thiourea?
The InChIKey is PQFGAEOZNWNJJJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H18ClN3O2S/c1-14(15-7-9-17(10-8-15)16-5-3-2-4-6-16)23-21(28)24-20-13-18(25(26)27)11-12-19(20)22/h2-14H,1H3,(H2,23,24,28)/t14-/m0/s1.
What are the key properties of 1-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(4-phenylphenyl)ethyl]thiourea?
1-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(4-phenylphenyl)ethyl]thiourea has a molecular weight of 411.91 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)-3-[(1S)-1-(4-phenylphenyl)ethyl]thiourea is sourced from PubChem (CID 7943742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).