1-(2,2-diphenylethyl)-3-(4-nitrophenyl)thiourea

C21H19N3O2S — CID 8658929

IUPAC1-(2,2-diphenylethyl)-3-(4-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)NCC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H19N3O2S/c25-24(26)19-13-11-18(12-14-19)23-21(27)22-15-20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,20H,15H2,(H2,22,23,27)
InChIKeyMDJVOIZJMMLFJR-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.71
Rot. Bonds6

About 1-(2,2-diphenylethyl)-3-(4-nitrophenyl)thiourea

1-(2,2-diphenylethyl)-3-(4-nitrophenyl)thiourea (PubChem CID 8658929) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 1-(2,2-diphenylethyl)-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(2,2-diphenylethyl)-3-(4-nitrophenyl)thiourea
PubChem CID8658929
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name1-(2,2-diphenylethyl)-3-(4-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)NCC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H19N3O2S/c25-24(26)19-13-11-18(12-14-19)23-21(27)22-15-20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,20H,15H2,(H2,22,23,27)
InChIKeyMDJVOIZJMMLFJR-UHFFFAOYSA-N
XLogP4.71
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.71
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

dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-phenylethyl]azanium
CID 8659697
1-[(4-nitrophenyl)methyl]-3-phenylthiourea
CID 135077106
(2S)-2-[(4-nitrophenyl)carbamothioylamino]-2-phenylacetic acid
CID 175604373
1-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 8655053
1-(4-tert-butylphenyl)-3-(2,2-diphenylethyl)thiourea
CID 3281911
1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 8656435
1-[3-(N-methylanilino)propyl]-3-(4-nitrophenyl)thiourea
CID 8657617
1-[(2-aminophenyl)methyl]-3-(4-nitrophenyl)thiourea
CID 167472805
dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-thiophen-2-ylethyl]azanium
CID 8684336
[(1R)-1-(furan-2-yl)-2-[(4-nitrophenyl)carbamothioylamino]ethyl]-dimethylazanium
CID 8683380
N,N'-bis(4-nitrophenyl)-2-phenylpropanediamide
CID 3396330
1-(N-benzylanilino)-3-(4-nitrophenyl)thiourea
CID 8625173

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diphenylethyl)-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-(2,2-diphenylethyl)-3-(4-nitrophenyl)thiourea (CID 8658929) is 1-(2,2-diphenylethyl)-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-(2,2-diphenylethyl)-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-(2,2-diphenylethyl)-3-(4-nitrophenyl)thiourea is O=[N+]([O-])c1ccc(NC(=S)NCC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-(2,2-diphenylethyl)-3-(4-nitrophenyl)thiourea?
The InChIKey is MDJVOIZJMMLFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c25-24(26)19-13-11-18(12-14-19)23-21(27)22-15-20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,20H,15H2,(H2,22,23,27).
What are the key properties of 1-(2,2-diphenylethyl)-3-(4-nitrophenyl)thiourea?
1-(2,2-diphenylethyl)-3-(4-nitrophenyl)thiourea has a molecular weight of 377.47 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diphenylethyl)-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 8658929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).