2-amino-3-methyl-5-(4-nitroanilino)benzenethiol

C13H13N3O2S — CID 70490252

IUPAC2-amino-3-methyl-5-(4-nitroanilino)benzenethiol
SMILESCc1cc(Nc2ccc([N+](=O)[O-])cc2)cc(S)c1N
InChIInChI=1S/C13H13N3O2S/c1-8-6-10(7-12(19)13(8)14)15-9-2-4-11(5-3-9)16(17)18/h2-7,15,19H,14H2,1H3
InChIKeyGOFSSYIXAMWNSE-UHFFFAOYSA-N
MW275.33 g/mol
LogP3.52
Rot. Bonds3

About 2-amino-3-methyl-5-(4-nitroanilino)benzenethiol

2-amino-3-methyl-5-(4-nitroanilino)benzenethiol (PubChem CID 70490252) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-amino-3-methyl-5-(4-nitroanilino)benzenethiol.

Molecular Properties

Compound Name2-amino-3-methyl-5-(4-nitroanilino)benzenethiol
PubChem CID70490252
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name2-amino-3-methyl-5-(4-nitroanilino)benzenethiol
SMILESCc1cc(Nc2ccc([N+](=O)[O-])cc2)cc(S)c1N
InChIInChI=1S/C13H13N3O2S/c1-8-6-10(7-12(19)13(8)14)15-9-2-4-11(5-3-9)16(17)18/h2-7,15,19H,14H2,1H3
InChIKeyGOFSSYIXAMWNSE-UHFFFAOYSA-N
XLogP3.52
TPSA81.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-amino-3-methylphenyl)-4-nitrobenzamide
CID 147874410
4-iodo-2-methyl-N-(4-nitrophenyl)aniline
CID 4763873
4-(4-nitroanilino)benzamide
CID 11265357
4-(4-nitroanilino)benzene-1,2-diol
CID 154216315
2-amino-5-(4-nitroanilino)benzenesulfonic acid
CID 5483440
4-fluoro-N-(3-fluoro-5-nitrophenyl)-3-methylaniline
CID 80751738
2-N-(4-nitrophenyl)benzene-1,2-diamine
CID 13095074
3-N-(3,4-dimethylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80729876
2,4,6-trinitro-N-(4-nitrophenyl)aniline
CID 631601
3-methoxy-N-(4-nitrophenyl)aniline
CID 4763849
1-(2-methyl-4-nitrophenyl)-2-(4-nitrophenyl)hydrazine
CID 57020323
2-methoxy-1-N,1-N,5-trimethyl-4-N-(4-nitrophenyl)benzene-1,4-diamine
CID 91741665

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-5-(4-nitroanilino)benzenethiol?
The IUPAC name of 2-amino-3-methyl-5-(4-nitroanilino)benzenethiol (CID 70490252) is 2-amino-3-methyl-5-(4-nitroanilino)benzenethiol.
What is the SMILES notation for 2-amino-3-methyl-5-(4-nitroanilino)benzenethiol?
The canonical SMILES for 2-amino-3-methyl-5-(4-nitroanilino)benzenethiol is Cc1cc(Nc2ccc([N+](=O)[O-])cc2)cc(S)c1N.
What is the InChIKey of 2-amino-3-methyl-5-(4-nitroanilino)benzenethiol?
The InChIKey is GOFSSYIXAMWNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-8-6-10(7-12(19)13(8)14)15-9-2-4-11(5-3-9)16(17)18/h2-7,15,19H,14H2,1H3.
What are the key properties of 2-amino-3-methyl-5-(4-nitroanilino)benzenethiol?
2-amino-3-methyl-5-(4-nitroanilino)benzenethiol has a molecular weight of 275.33 g/mol, XLogP of 3.52, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-5-(4-nitroanilino)benzenethiol is sourced from PubChem (CID 70490252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).