1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(3-nitrophenyl)thiourea

C19H23N3O2S — CID 1298535

IUPAC1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(3-nitrophenyl)thiourea
SMILESC[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H23N3O2S/c1-13(14-8-10-15(11-9-14)19(2,3)4)20-18(25)21-16-6-5-7-17(12-16)22(23)24/h5-13H,1-4H3,(H2,20,21,25)/t13-/m0/s1
InChIKeyHPFASIGBGBBPJT-ZDUSSCGKSA-N
MW357.48 g/mol
LogP4.94
Rot. Bonds4

About 1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(3-nitrophenyl)thiourea

1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(3-nitrophenyl)thiourea (PubChem CID 1298535) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(3-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(3-nitrophenyl)thiourea
PubChem CID1298535
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(3-nitrophenyl)thiourea
SMILESC[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H23N3O2S/c1-13(14-8-10-15(11-9-14)19(2,3)4)20-18(25)21-16-6-5-7-17(12-16)22(23)24/h5-13H,1-4H3,(H2,20,21,25)/t13-/m0/s1
InChIKeyHPFASIGBGBBPJT-ZDUSSCGKSA-N
XLogP4.94
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.94
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'}

Analyze 1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(3-nitrophenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-tert-butyl-2-hydroxyphenyl)-3-(3-nitrophenyl)thiourea
CID 17381101
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methylphenyl)ethyl]thiourea
CID 100645106
1-(6-methylheptan-2-yl)-3-(3-nitrophenyl)thiourea
CID 19652393
2-methyl-N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]propanamide
CID 7024840
N-[(1S)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 1070702
1-(3-nitrophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 971078
1-[1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)urea
CID 2957728
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-nitrobenzamide
CID 17232449
1-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)urea
CID 971988
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 100643661
1-[(1R)-1-(3-chlorophenyl)ethyl]-3-(3-nitrophenyl)urea
CID 27869054
1-(4-acetylphenyl)-3-[(1R)-1-(4-tert-butylphenyl)ethyl]thiourea
CID 2209954

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(3-nitrophenyl)thiourea?
The IUPAC name of 1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(3-nitrophenyl)thiourea (CID 1298535) is 1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(3-nitrophenyl)thiourea.
What is the SMILES notation for 1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(3-nitrophenyl)thiourea?
The canonical SMILES for 1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(3-nitrophenyl)thiourea is C[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(3-nitrophenyl)thiourea?
The InChIKey is HPFASIGBGBBPJT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-13(14-8-10-15(11-9-14)19(2,3)4)20-18(25)21-16-6-5-7-17(12-16)22(23)24/h5-13H,1-4H3,(H2,20,21,25)/t13-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(3-nitrophenyl)thiourea?
1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(3-nitrophenyl)thiourea has a molecular weight of 357.48 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(3-nitrophenyl)thiourea is sourced from PubChem (CID 1298535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).