N-(3-hydrazinyl-5-nitrophenyl)-1,1-dioxothian-3-amine

C11H16N4O4S — CID 80912856

IUPACN-(3-hydrazinyl-5-nitrophenyl)-1,1-dioxothian-3-amine
SMILESNNc1cc(NC2CCCS(=O)(=O)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N4O4S/c12-14-10-4-9(5-11(6-10)15(16)17)13-8-2-1-3-20(18,19)7-8/h4-6,8,13-14H,1-3,7,12H2
InChIKeyRPYQIRPYFOAREV-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.87
Rot. Bonds4

About N-(3-hydrazinyl-5-nitrophenyl)-1,1-dioxothian-3-amine

N-(3-hydrazinyl-5-nitrophenyl)-1,1-dioxothian-3-amine (PubChem CID 80912856) has the molecular formula C11H16N4O4S and a molecular weight of 300.34 g/mol. Its IUPAC name is N-(3-hydrazinyl-5-nitrophenyl)-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-(3-hydrazinyl-5-nitrophenyl)-1,1-dioxothian-3-amine
PubChem CID80912856
Molecular FormulaC11H16N4O4S
Molecular Weight300.34 g/mol
Exact Mass300.09
IUPAC NameN-(3-hydrazinyl-5-nitrophenyl)-1,1-dioxothian-3-amine
SMILESNNc1cc(NC2CCCS(=O)(=O)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N4O4S/c12-14-10-4-9(5-11(6-10)15(16)17)13-8-2-1-3-20(18,19)7-8/h4-6,8,13-14H,1-3,7,12H2
InChIKeyRPYQIRPYFOAREV-UHFFFAOYSA-N
XLogP0.87
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-hydrazinyl-5-nitrophenyl)oxan-3-amine
CID 80914766
N-(4-bromo-3-nitrophenyl)-1,1-dioxothian-3-amine
CID 79767753
N-(2-iodo-4-nitrophenyl)-1,1-dioxothian-3-amine
CID 66095751
3-chloro-N-(1,1-dioxothian-3-yl)-5-nitropyridin-2-amine
CID 75374172
N-(3-hydrazinyl-5-nitrophenyl)-1-propylpiperidin-4-amine
CID 80901769
3-hydrazinyl-5-nitro-N-propan-2-ylaniline
CID 80932452
[3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-5-nitrophenyl]hydrazine
CID 102887930
4-[(1,1-dioxothian-3-yl)amino]benzenesulfonamide
CID 63908905
(3R)-N-(4-bromo-2-nitrophenyl)-1,1-dioxothian-3-amine
CID 95264025
N-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-3-amine
CID 81144605
N-(4-fluorophenyl)-1,1-dioxothian-3-amine
CID 63910257
3-[(1,1-dioxothian-3-yl)amino]-4-nitrobenzonitrile
CID 104713688

Frequently Asked Questions

What is the IUPAC name of N-(3-hydrazinyl-5-nitrophenyl)-1,1-dioxothian-3-amine?
The IUPAC name of N-(3-hydrazinyl-5-nitrophenyl)-1,1-dioxothian-3-amine (CID 80912856) is N-(3-hydrazinyl-5-nitrophenyl)-1,1-dioxothian-3-amine.
What is the SMILES notation for N-(3-hydrazinyl-5-nitrophenyl)-1,1-dioxothian-3-amine?
The canonical SMILES for N-(3-hydrazinyl-5-nitrophenyl)-1,1-dioxothian-3-amine is NNc1cc(NC2CCCS(=O)(=O)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-hydrazinyl-5-nitrophenyl)-1,1-dioxothian-3-amine?
The InChIKey is RPYQIRPYFOAREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4S/c12-14-10-4-9(5-11(6-10)15(16)17)13-8-2-1-3-20(18,19)7-8/h4-6,8,13-14H,1-3,7,12H2.
What are the key properties of N-(3-hydrazinyl-5-nitrophenyl)-1,1-dioxothian-3-amine?
N-(3-hydrazinyl-5-nitrophenyl)-1,1-dioxothian-3-amine has a molecular weight of 300.34 g/mol, XLogP of 0.87, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydrazinyl-5-nitrophenyl)-1,1-dioxothian-3-amine is sourced from PubChem (CID 80912856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).