1-anilino-3-(4-nitrophenyl)iminothiourea

C13H11N5O2S — CID 4533380

IUPAC1-anilino-3-(4-nitrophenyl)iminothiourea
SMILESO=[N+]([O-])c1ccc(/N=N/C(=S)NNc2ccccc2)cc1
InChIInChI=1S/C13H11N5O2S/c19-18(20)12-8-6-11(7-9-12)15-17-13(21)16-14-10-4-2-1-3-5-10/h1-9,14H,(H,16,21)/b17-15+
InChIKeyAYTVSCNDYKVGPV-BMRADRMJSA-N
MW301.33 g/mol
LogP3.58
Rot. Bonds4

About 1-anilino-3-(4-nitrophenyl)iminothiourea

1-anilino-3-(4-nitrophenyl)iminothiourea (PubChem CID 4533380) has the molecular formula C13H11N5O2S and a molecular weight of 301.33 g/mol. Its IUPAC name is 1-anilino-3-(4-nitrophenyl)iminothiourea.

Molecular Properties

Compound Name1-anilino-3-(4-nitrophenyl)iminothiourea
PubChem CID4533380
Molecular FormulaC13H11N5O2S
Molecular Weight301.33 g/mol
Exact Mass301.06
IUPAC Name1-anilino-3-(4-nitrophenyl)iminothiourea
SMILESO=[N+]([O-])c1ccc(/N=N/C(=S)NNc2ccccc2)cc1
InChIInChI=1S/C13H11N5O2S/c19-18(20)12-8-6-11(7-9-12)15-17-13(21)16-14-10-4-2-1-3-5-10/h1-9,14H,(H,16,21)/b17-15+
InChIKeyAYTVSCNDYKVGPV-BMRADRMJSA-N
XLogP3.58
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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

(4-nitrophenyl)-phenyldiazene
CID 17222
N'-methyl-N-(4-nitroanilino)benzenecarboximidamide
CID 14906458
N'-anilino-3-nitro-N-(4-nitrophenyl)iminobenzenecarboximidamide
CID 101459660
[4-[(4-nitrobenzoyl)diazenyl]anilino] benzoate
CID 4659249
benzyl N-(4-nitroanilino)carbamate
CID 101274161
2-(4-nitrophenoxy)-N'-phenylacetohydrazide
CID 739659
2-[2-(4-nitrophenyl)hydrazinyl]-2-oxoacetic acid
CID 117061946
(E)-3-hydroxy-N-(2-methylphenyl)-2-[(4-nitrophenyl)diazenyl]but-2-enamide
CID 139063434
3,5-dinitro-N'-phenylbenzohydrazide
CID 78774569
2-anilino-N-(4-nitrophenyl)-2-sulfanylideneacetamide
CID 17385609
N-iodo-4-[(4-nitrophenyl)diazenyl]aniline
CID 145350386
N'-benzyl-N-(4-nitroanilino)benzenecarboximidamide
CID 3091805

Frequently Asked Questions

What is the IUPAC name of 1-anilino-3-(4-nitrophenyl)iminothiourea?
The IUPAC name of 1-anilino-3-(4-nitrophenyl)iminothiourea (CID 4533380) is 1-anilino-3-(4-nitrophenyl)iminothiourea.
What is the SMILES notation for 1-anilino-3-(4-nitrophenyl)iminothiourea?
The canonical SMILES for 1-anilino-3-(4-nitrophenyl)iminothiourea is O=[N+]([O-])c1ccc(/N=N/C(=S)NNc2ccccc2)cc1.
What is the InChIKey of 1-anilino-3-(4-nitrophenyl)iminothiourea?
The InChIKey is AYTVSCNDYKVGPV-BMRADRMJSA-N. The full InChI is InChI=1S/C13H11N5O2S/c19-18(20)12-8-6-11(7-9-12)15-17-13(21)16-14-10-4-2-1-3-5-10/h1-9,14H,(H,16,21)/b17-15+.
What are the key properties of 1-anilino-3-(4-nitrophenyl)iminothiourea?
1-anilino-3-(4-nitrophenyl)iminothiourea has a molecular weight of 301.33 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-3-(4-nitrophenyl)iminothiourea is sourced from PubChem (CID 4533380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).