N-(3-sulfanylphenyl)nitramide

C6H6N2O2S — CID 161098957

IUPACN-(3-sulfanylphenyl)nitramide
SMILESO=[N+]([O-])Nc1cccc(S)c1
InChIInChI=1S/C6H6N2O2S/c9-8(10)7-5-2-1-3-6(11)4-5/h1-4,7,11H
InChIKeyUIECYENFQOWFRJ-UHFFFAOYSA-N
MW170.19 g/mol
LogP1.58
Rot. Bonds2

About N-(3-sulfanylphenyl)nitramide

N-(3-sulfanylphenyl)nitramide (PubChem CID 161098957) has the molecular formula C6H6N2O2S and a molecular weight of 170.19 g/mol. Its IUPAC name is N-(3-sulfanylphenyl)nitramide.

Molecular Properties

Compound NameN-(3-sulfanylphenyl)nitramide
PubChem CID161098957
Molecular FormulaC6H6N2O2S
Molecular Weight170.19 g/mol
Exact Mass170.01
IUPAC NameN-(3-sulfanylphenyl)nitramide
SMILESO=[N+]([O-])Nc1cccc(S)c1
InChIInChI=1S/C6H6N2O2S/c9-8(10)7-5-2-1-3-6(11)4-5/h1-4,7,11H
InChIKeyUIECYENFQOWFRJ-UHFFFAOYSA-N
XLogP1.58
TPSA55.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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

λ2-plumbane;N-phenylnitramide
CID 174797622
N-(3-aminophenyl)nitramide;sulfuric acid
CID 172741058
2-N,6-N-bis(3-sulfanylphenyl)pyridine-2,6-dicarboxamide
CID 100978561
N-(4-pyrrol-1-ylphenyl)nitramide
CID 150962899
3-(benzylamino)benzenethiol
CID 146183965
3-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzenethiol
CID 167276914
tert-butyl N-(3-sulfanylphenyl)carbamate
CID 11436060
N-(4-methyl-3-nitrophenyl)-3-sulfanylbenzamide
CID 107021737
benzenethiol;1,4-dinitrobenzene
CID 174543198
1-N,3-N-bis(2,6-dinitrophenyl)benzene-1,3-diamine
CID 102533464
CID 58015538
CID 58015538
2-(3-sulfanylphenyl)acetaldehyde
CID 89234931

Frequently Asked Questions

What is the IUPAC name of N-(3-sulfanylphenyl)nitramide?
The IUPAC name of N-(3-sulfanylphenyl)nitramide (CID 161098957) is N-(3-sulfanylphenyl)nitramide.
What is the SMILES notation for N-(3-sulfanylphenyl)nitramide?
The canonical SMILES for N-(3-sulfanylphenyl)nitramide is O=[N+]([O-])Nc1cccc(S)c1.
What is the InChIKey of N-(3-sulfanylphenyl)nitramide?
The InChIKey is UIECYENFQOWFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2S/c9-8(10)7-5-2-1-3-6(11)4-5/h1-4,7,11H.
What are the key properties of N-(3-sulfanylphenyl)nitramide?
N-(3-sulfanylphenyl)nitramide has a molecular weight of 170.19 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-sulfanylphenyl)nitramide is sourced from PubChem (CID 161098957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).