(2-hydroxy-5-nitrophenyl)methylidene-(methylcarbamothioylamino)azanium

C9H11N4O3S+ — CID 3474593

IUPAC(2-hydroxy-5-nitrophenyl)methylidene-(methylcarbamothioylamino)azanium
SMILESCNC(=S)N[NH+]=Cc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C9H10N4O3S/c1-10-9(17)12-11-5-6-4-7(13(15)16)2-3-8(6)14/h2-5,14H,1H3,(H2,10,12,17)/p+1
InChIKeyLHTHURNBOXNCKJ-UHFFFAOYSA-O
MW255.28 g/mol
LogP-1.19
Rot. Bonds3

About (2-hydroxy-5-nitrophenyl)methylidene-(methylcarbamothioylamino)azanium

(2-hydroxy-5-nitrophenyl)methylidene-(methylcarbamothioylamino)azanium (PubChem CID 3474593) has the molecular formula C9H11N4O3S+ and a molecular weight of 255.28 g/mol. Its IUPAC name is (2-hydroxy-5-nitrophenyl)methylidene-(methylcarbamothioylamino)azanium.

Molecular Properties

Compound Name(2-hydroxy-5-nitrophenyl)methylidene-(methylcarbamothioylamino)azanium
PubChem CID3474593
Molecular FormulaC9H11N4O3S+
Molecular Weight255.28 g/mol
Exact Mass255.05
IUPAC Name(2-hydroxy-5-nitrophenyl)methylidene-(methylcarbamothioylamino)azanium
SMILESCNC(=S)N[NH+]=Cc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C9H10N4O3S/c1-10-9(17)12-11-5-6-4-7(13(15)16)2-3-8(6)14/h2-5,14H,1H3,(H2,10,12,17)/p+1
InChIKeyLHTHURNBOXNCKJ-UHFFFAOYSA-O
XLogP-1.19
TPSA101.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 5-1.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(ethylcarbamothioylamino)-[(2-hydroxy-5-nitrophenyl)methylidene]azanium
CID 5211821
2-[3-(methylamino)prop-1-enyl]-4-nitrophenol
CID 169474036
iron(3+);bis(2-[2-(methylamino)ethyliminomethyl]-4-nitrophenol)
CID 135459871
1-ethyl-3-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135750481
2-[2-(furan-2-yl)ethyliminomethyl]-4-nitrophenol
CID 135757905
1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135667289
(Z)-4-(2-hydroxy-5-nitrophenyl)but-3-en-2-one
CID 92531331
2-(3-bromoprop-1-enyl)-4-nitrophenol
CID 169475913
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-nitrophenol
CID 177498703
1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135745552
2-(heptyliminomethyl)-4-nitrophenol
CID 4512182
4-nitro-2-(octadecyliminomethyl)phenol
CID 4097275

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-5-nitrophenyl)methylidene-(methylcarbamothioylamino)azanium?
The IUPAC name of (2-hydroxy-5-nitrophenyl)methylidene-(methylcarbamothioylamino)azanium (CID 3474593) is (2-hydroxy-5-nitrophenyl)methylidene-(methylcarbamothioylamino)azanium.
What is the SMILES notation for (2-hydroxy-5-nitrophenyl)methylidene-(methylcarbamothioylamino)azanium?
The canonical SMILES for (2-hydroxy-5-nitrophenyl)methylidene-(methylcarbamothioylamino)azanium is CNC(=S)N[NH+]=Cc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of (2-hydroxy-5-nitrophenyl)methylidene-(methylcarbamothioylamino)azanium?
The InChIKey is LHTHURNBOXNCKJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H10N4O3S/c1-10-9(17)12-11-5-6-4-7(13(15)16)2-3-8(6)14/h2-5,14H,1H3,(H2,10,12,17)/p+1.
What are the key properties of (2-hydroxy-5-nitrophenyl)methylidene-(methylcarbamothioylamino)azanium?
(2-hydroxy-5-nitrophenyl)methylidene-(methylcarbamothioylamino)azanium has a molecular weight of 255.28 g/mol, XLogP of -1.19, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-5-nitrophenyl)methylidene-(methylcarbamothioylamino)azanium is sourced from PubChem (CID 3474593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).