4-(methylamino)-3-nitrobenzenethiol

C7H8N2O2S — CID 91728145

IUPAC4-(methylamino)-3-nitrobenzenethiol
SMILESCNc1ccc(S)cc1[N+](=O)[O-]
InChIInChI=1S/C7H8N2O2S/c1-8-6-3-2-5(12)4-7(6)9(10)11/h2-4,8,12H,1H3
InChIKeyGODOBXXONFOIMN-UHFFFAOYSA-N
MW184.22 g/mol
LogP1.93
Rot. Bonds2

About 4-(methylamino)-3-nitrobenzenethiol

4-(methylamino)-3-nitrobenzenethiol (PubChem CID 91728145) has the molecular formula C7H8N2O2S and a molecular weight of 184.22 g/mol. Its IUPAC name is 4-(methylamino)-3-nitrobenzenethiol.

Molecular Properties

Compound Name4-(methylamino)-3-nitrobenzenethiol
PubChem CID91728145
Molecular FormulaC7H8N2O2S
Molecular Weight184.22 g/mol
Exact Mass184.03
IUPAC Name4-(methylamino)-3-nitrobenzenethiol
SMILESCNc1ccc(S)cc1[N+](=O)[O-]
InChIInChI=1S/C7H8N2O2S/c1-8-6-3-2-5(12)4-7(6)9(10)11/h2-4,8,12H,1H3
InChIKeyGODOBXXONFOIMN-UHFFFAOYSA-N
XLogP1.93
TPSA55.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

4-hydrazinyl-3-nitrobenzenethiol
CID 130955422
4-(methylamino)-3-nitrophenol
CID 22832045
N,4-dimethyl-2-nitroaniline;molecular hydrogen
CID 157192400
S-[4-(methylamino)-3-nitrophenyl]thiohydroxylamine
CID 134333717
2-[4-(methylamino)-3-nitrophenyl]propanenitrile
CID 15558038
N-methyl-2-nitro-4-propylsulfanylaniline
CID 91622419
4-amino-3-nitrobenzenethiol
CID 11423822
4-[4-(methylamino)-3-nitrophenyl]but-3-ene-1-thiol
CID 170478935
3-amino-1-[4-(methylamino)-3-nitrophenyl]propane-1,2-diol
CID 170828659
N-ethyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62150216
ethyl-dihydroxy-[4-(methylamino)-3-nitrophenyl]azanium
CID 54280131
pentakis(4-amino-3-nitrobenzenethiol);pentahydrofluoride
CID 173288594

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-3-nitrobenzenethiol?
The IUPAC name of 4-(methylamino)-3-nitrobenzenethiol (CID 91728145) is 4-(methylamino)-3-nitrobenzenethiol.
What is the SMILES notation for 4-(methylamino)-3-nitrobenzenethiol?
The canonical SMILES for 4-(methylamino)-3-nitrobenzenethiol is CNc1ccc(S)cc1[N+](=O)[O-].
What is the InChIKey of 4-(methylamino)-3-nitrobenzenethiol?
The InChIKey is GODOBXXONFOIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2S/c1-8-6-3-2-5(12)4-7(6)9(10)11/h2-4,8,12H,1H3.
What are the key properties of 4-(methylamino)-3-nitrobenzenethiol?
4-(methylamino)-3-nitrobenzenethiol has a molecular weight of 184.22 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-3-nitrobenzenethiol is sourced from PubChem (CID 91728145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).