N'-hydroxy-5-nitro-2-propylsulfanylbenzenecarboximidamide

C10H13N3O3S — CID 76935073

IUPACN'-hydroxy-5-nitro-2-propylsulfanylbenzenecarboximidamide
SMILESCCCSc1ccc([N+](=O)[O-])cc1C(N)=NO
InChIInChI=1S/C10H13N3O3S/c1-2-5-17-9-4-3-7(13(15)16)6-8(9)10(11)12-14/h3-4,6,14H,2,5H2,1H3,(H2,11,12)
InChIKeyMVWSQDYRIQWAKF-UHFFFAOYSA-N
MW255.30 g/mol
LogP2.19
Rot. Bonds5

About N'-hydroxy-5-nitro-2-propylsulfanylbenzenecarboximidamide

N'-hydroxy-5-nitro-2-propylsulfanylbenzenecarboximidamide (PubChem CID 76935073) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is N'-hydroxy-5-nitro-2-propylsulfanylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-5-nitro-2-propylsulfanylbenzenecarboximidamide
PubChem CID76935073
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC NameN'-hydroxy-5-nitro-2-propylsulfanylbenzenecarboximidamide
SMILESCCCSc1ccc([N+](=O)[O-])cc1C(N)=NO
InChIInChI=1S/C10H13N3O3S/c1-2-5-17-9-4-3-7(13(15)16)6-8(9)10(11)12-14/h3-4,6,14H,2,5H2,1H3,(H2,11,12)
InChIKeyMVWSQDYRIQWAKF-UHFFFAOYSA-N
XLogP2.19
TPSA101.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-2-(2-hydroxyethylsulfanyl)-5-nitrobenzenecarboximidamide
CID 55037385
N'-hydroxy-2-(2-methylpropylsulfanyl)-5-nitrobenzenecarboximidamide
CID 76935104
N,N-dimethyl-5-nitro-2-propylsulfanylbenzamide
CID 84599436
N'-hydroxy-2-(5-methylpyrimidin-2-yl)sulfanyl-5-nitrobenzenecarboximidamide
CID 76935254
2-cyclopentylsulfanyl-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 76982850
2-chloro-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 25418108
2-[ethyl(methyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 55037200
N'-hydroxy-2-(2-methylbutan-2-yloxy)-5-nitrobenzenecarboximidamide
CID 76935214
N'-hydroxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitrobenzenecarboximidamide
CID 76937844
N'-hydroxy-2-methoxy-5-nitrobenzenecarboximidamide
CID 76934973
2-butylsulfanyl-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107931068
2-butylsulfanyl-5-nitroaniline
CID 62508477

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-5-nitro-2-propylsulfanylbenzenecarboximidamide?
The IUPAC name of N'-hydroxy-5-nitro-2-propylsulfanylbenzenecarboximidamide (CID 76935073) is N'-hydroxy-5-nitro-2-propylsulfanylbenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-5-nitro-2-propylsulfanylbenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-5-nitro-2-propylsulfanylbenzenecarboximidamide is CCCSc1ccc([N+](=O)[O-])cc1C(N)=NO.
What is the InChIKey of N'-hydroxy-5-nitro-2-propylsulfanylbenzenecarboximidamide?
The InChIKey is MVWSQDYRIQWAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S/c1-2-5-17-9-4-3-7(13(15)16)6-8(9)10(11)12-14/h3-4,6,14H,2,5H2,1H3,(H2,11,12).
What are the key properties of N'-hydroxy-5-nitro-2-propylsulfanylbenzenecarboximidamide?
N'-hydroxy-5-nitro-2-propylsulfanylbenzenecarboximidamide has a molecular weight of 255.30 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-5-nitro-2-propylsulfanylbenzenecarboximidamide is sourced from PubChem (CID 76935073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).