1-(3-nitrophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea

C17H19N3O2S — CID 971078

IUPAC1-(3-nitrophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
SMILESC[C@H](CCc1ccccc1)NC(=S)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O2S/c1-13(10-11-14-6-3-2-4-7-14)18-17(23)19-15-8-5-9-16(12-15)20(21)22/h2-9,12-13H,10-11H2,1H3,(H2,18,19,23)/t13-/m1/s1
InChIKeyNKYBUQQPAOIBNA-CYBMUJFWSA-N
MW329.43 g/mol
LogP3.90
Rot. Bonds6

About 1-(3-nitrophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea

1-(3-nitrophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea (PubChem CID 971078) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea.

Molecular Properties

Compound Name1-(3-nitrophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
PubChem CID971078
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name1-(3-nitrophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
SMILESC[C@H](CCc1ccccc1)NC(=S)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O2S/c1-13(10-11-14-6-3-2-4-7-14)18-17(23)19-15-8-5-9-16(12-15)20(21)22/h2-9,12-13H,10-11H2,1H3,(H2,18,19,23)/t13-/m1/s1
InChIKeyNKYBUQQPAOIBNA-CYBMUJFWSA-N
XLogP3.90
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.90
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-(6-methylheptan-2-yl)-3-(3-nitrophenyl)thiourea
CID 19652393
1-(2-chloro-5-nitrophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
CID 7942864
methyl 3-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]benzoate
CID 100662478
2-methyl-N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]propanamide
CID 7024840
1-(3-nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol
CID 547333
1-(3,5-dichlorophenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651830
1-(3-nitrophenyl)-2-(4-phenylbutan-2-ylamino)ethanol chloride
CID 53350784
1-(3,4-dimethoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651838
N-[4-(3-methylphenyl)butan-2-yl]-3-nitroaniline
CID 63441597
N-[(1S)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 1070702
1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(3-nitrophenyl)thiourea
CID 1298535
1-[2-(2-methoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea
CID 19649684

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea?
The IUPAC name of 1-(3-nitrophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea (CID 971078) is 1-(3-nitrophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea.
What is the SMILES notation for 1-(3-nitrophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea?
The canonical SMILES for 1-(3-nitrophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea is C[C@H](CCc1ccccc1)NC(=S)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea?
The InChIKey is NKYBUQQPAOIBNA-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-13(10-11-14-6-3-2-4-7-14)18-17(23)19-15-8-5-9-16(12-15)20(21)22/h2-9,12-13H,10-11H2,1H3,(H2,18,19,23)/t13-/m1/s1.
What are the key properties of 1-(3-nitrophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea?
1-(3-nitrophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea has a molecular weight of 329.43 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea is sourced from PubChem (CID 971078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).