N'-hydroxy-4-(3-methoxypropylsulfanyl)-3-nitrobenzenecarboximidamide

C11H15N3O4S — CID 77008653

IUPACN'-hydroxy-4-(3-methoxypropylsulfanyl)-3-nitrobenzenecarboximidamide
SMILESCOCCCSc1ccc(C(N)=NO)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4S/c1-18-5-2-6-19-10-4-3-8(11(12)13-15)7-9(10)14(16)17/h3-4,7,15H,2,5-6H2,1H3,(H2,12,13)
InChIKeyQZZHMFTYSHSBSX-UHFFFAOYSA-N
MW285.32 g/mol
LogP1.82
Rot. Bonds7

About N'-hydroxy-4-(3-methoxypropylsulfanyl)-3-nitrobenzenecarboximidamide

N'-hydroxy-4-(3-methoxypropylsulfanyl)-3-nitrobenzenecarboximidamide (PubChem CID 77008653) has the molecular formula C11H15N3O4S and a molecular weight of 285.32 g/mol. Its IUPAC name is N'-hydroxy-4-(3-methoxypropylsulfanyl)-3-nitrobenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-(3-methoxypropylsulfanyl)-3-nitrobenzenecarboximidamide
PubChem CID77008653
Molecular FormulaC11H15N3O4S
Molecular Weight285.32 g/mol
Exact Mass285.08
IUPAC NameN'-hydroxy-4-(3-methoxypropylsulfanyl)-3-nitrobenzenecarboximidamide
SMILESCOCCCSc1ccc(C(N)=NO)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O4S/c1-18-5-2-6-19-10-4-3-8(11(12)13-15)7-9(10)14(16)17/h3-4,7,15H,2,5-6H2,1H3,(H2,12,13)
InChIKeyQZZHMFTYSHSBSX-UHFFFAOYSA-N
XLogP1.82
TPSA110.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

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Related Compounds

3-bromo-N'-hydroxy-4-(2-methoxyethylsulfanyl)benzenecarboximidamide
CID 82799158
N-(3-methoxypropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 35513513
N'-hydroxy-4-(2-methylphenyl)sulfanyl-3-nitrobenzenecarboximidamide
CID 76935026
N'-hydroxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 76937843
4-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 29203852
3-nitro-4-pentylsulfanylbenzoic acid
CID 70306198
2-(3-methoxypropylsulfanyl)-5-nitrobenzonitrile
CID 115501655
N'-hydroxy-4-(2-methylbutan-2-yloxy)-3-nitrobenzenecarboximidamide
CID 76935052
N'-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 76935082
5-(3-methoxypropylsulfanyl)-2-nitroaniline
CID 106752228
4-(2-fluoroethoxy)-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 80695376
4-(2-ethoxyethoxy)-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 76922536

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-(3-methoxypropylsulfanyl)-3-nitrobenzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-(3-methoxypropylsulfanyl)-3-nitrobenzenecarboximidamide (CID 77008653) is N'-hydroxy-4-(3-methoxypropylsulfanyl)-3-nitrobenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-(3-methoxypropylsulfanyl)-3-nitrobenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-(3-methoxypropylsulfanyl)-3-nitrobenzenecarboximidamide is COCCCSc1ccc(C(N)=NO)cc1[N+](=O)[O-].
What is the InChIKey of N'-hydroxy-4-(3-methoxypropylsulfanyl)-3-nitrobenzenecarboximidamide?
The InChIKey is QZZHMFTYSHSBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S/c1-18-5-2-6-19-10-4-3-8(11(12)13-15)7-9(10)14(16)17/h3-4,7,15H,2,5-6H2,1H3,(H2,12,13).
What are the key properties of N'-hydroxy-4-(3-methoxypropylsulfanyl)-3-nitrobenzenecarboximidamide?
N'-hydroxy-4-(3-methoxypropylsulfanyl)-3-nitrobenzenecarboximidamide has a molecular weight of 285.32 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-(3-methoxypropylsulfanyl)-3-nitrobenzenecarboximidamide is sourced from PubChem (CID 77008653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).