N'-hydroxy-4-(2-methylphenyl)sulfanyl-3-nitrobenzenecarboximidamide

C14H13N3O3S — CID 76935026

IUPACN'-hydroxy-4-(2-methylphenyl)sulfanyl-3-nitrobenzenecarboximidamide
SMILESCc1ccccc1Sc1ccc(C(N)=NO)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O3S/c1-9-4-2-3-5-12(9)21-13-7-6-10(14(15)16-18)8-11(13)17(19)20/h2-8,18H,1H3,(H2,15,16)
InChIKeySGVCVEJNIPNTBI-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.15
Rot. Bonds4

About N'-hydroxy-4-(2-methylphenyl)sulfanyl-3-nitrobenzenecarboximidamide

N'-hydroxy-4-(2-methylphenyl)sulfanyl-3-nitrobenzenecarboximidamide (PubChem CID 76935026) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is N'-hydroxy-4-(2-methylphenyl)sulfanyl-3-nitrobenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-(2-methylphenyl)sulfanyl-3-nitrobenzenecarboximidamide
PubChem CID76935026
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC NameN'-hydroxy-4-(2-methylphenyl)sulfanyl-3-nitrobenzenecarboximidamide
SMILESCc1ccccc1Sc1ccc(C(N)=NO)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O3S/c1-9-4-2-3-5-12(9)21-13-7-6-10(14(15)16-18)8-11(13)17(19)20/h2-8,18H,1H3,(H2,15,16)
InChIKeySGVCVEJNIPNTBI-UHFFFAOYSA-N
XLogP3.15
TPSA101.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.15
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

4-(2-methylphenyl)sulfanyl-3-nitrobenzoic acid
CID 1249086
N'-hydroxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 76937843
N'-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 76935082
N'-hydroxy-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 106922613
N'-hydroxy-4-(2-methylphenoxy)-3-nitrobenzenecarboximidamide
CID 76935049
N'-hydroxy-4-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 76976868
4-(2-hydroxyphenyl)sulfanyl-3-nitrobenzamide
CID 62026502
4-[(5-bromo-2-pyridinyl)sulfanyl]-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 77025014
(1-methylimidazol-2-yl)-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]methanone
CID 133300751
5-fluoro-N'-hydroxy-2-(2-nitrophenyl)sulfanylbenzenecarboximidamide
CID 77004177
N'-hydroxy-4-(3-methoxypropylsulfanyl)-3-nitrobenzenecarboximidamide
CID 77008653
2-(4-carbamoyl-2-nitrophenyl)sulfanylbenzoic acid
CID 5239281

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-(2-methylphenyl)sulfanyl-3-nitrobenzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-(2-methylphenyl)sulfanyl-3-nitrobenzenecarboximidamide (CID 76935026) is N'-hydroxy-4-(2-methylphenyl)sulfanyl-3-nitrobenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-(2-methylphenyl)sulfanyl-3-nitrobenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-(2-methylphenyl)sulfanyl-3-nitrobenzenecarboximidamide is Cc1ccccc1Sc1ccc(C(N)=NO)cc1[N+](=O)[O-].
What is the InChIKey of N'-hydroxy-4-(2-methylphenyl)sulfanyl-3-nitrobenzenecarboximidamide?
The InChIKey is SGVCVEJNIPNTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-9-4-2-3-5-12(9)21-13-7-6-10(14(15)16-18)8-11(13)17(19)20/h2-8,18H,1H3,(H2,15,16).
What are the key properties of N'-hydroxy-4-(2-methylphenyl)sulfanyl-3-nitrobenzenecarboximidamide?
N'-hydroxy-4-(2-methylphenyl)sulfanyl-3-nitrobenzenecarboximidamide has a molecular weight of 303.34 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-(2-methylphenyl)sulfanyl-3-nitrobenzenecarboximidamide is sourced from PubChem (CID 76935026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).