(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene-(phenylcarbamothioylamino)azanium

C15H15N4O4S+ — CID 3663074

IUPAC(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene-(phenylcarbamothioylamino)azanium
SMILESCOc1cc([N+](=O)[O-])cc(C=[NH+]NC(=S)Nc2ccccc2)c1O
InChIInChI=1S/C15H14N4O4S/c1-23-13-8-12(19(21)22)7-10(14(13)20)9-16-18-15(24)17-11-5-3-2-4-6-11/h2-9,20H,1H3,(H2,17,18,24)/p+1
InChIKeyAGHROGPWKXBBOC-UHFFFAOYSA-O
MW347.38 g/mol
LogP0.71
Rot. Bonds5

About (2-hydroxy-3-methoxy-5-nitrophenyl)methylidene-(phenylcarbamothioylamino)azanium

(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene-(phenylcarbamothioylamino)azanium (PubChem CID 3663074) has the molecular formula C15H15N4O4S+ and a molecular weight of 347.38 g/mol. Its IUPAC name is (2-hydroxy-3-methoxy-5-nitrophenyl)methylidene-(phenylcarbamothioylamino)azanium.

Molecular Properties

Compound Name(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene-(phenylcarbamothioylamino)azanium
PubChem CID3663074
Molecular FormulaC15H15N4O4S+
Molecular Weight347.38 g/mol
Exact Mass347.08
IUPAC Name(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene-(phenylcarbamothioylamino)azanium
SMILESCOc1cc([N+](=O)[O-])cc(C=[NH+]NC(=S)Nc2ccccc2)c1O
InChIInChI=1S/C15H14N4O4S/c1-23-13-8-12(19(21)22)7-10(14(13)20)9-16-18-15(24)17-11-5-3-2-4-6-11/h2-9,20H,1H3,(H2,17,18,24)/p+1
InChIKeyAGHROGPWKXBBOC-UHFFFAOYSA-O
XLogP0.71
TPSA110.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-methoxy-5-nitrophenyl)methylidene-(phenylcarbamothioylamino)azanium?
The IUPAC name of (2-hydroxy-3-methoxy-5-nitrophenyl)methylidene-(phenylcarbamothioylamino)azanium (CID 3663074) is (2-hydroxy-3-methoxy-5-nitrophenyl)methylidene-(phenylcarbamothioylamino)azanium.
What is the SMILES notation for (2-hydroxy-3-methoxy-5-nitrophenyl)methylidene-(phenylcarbamothioylamino)azanium?
The canonical SMILES for (2-hydroxy-3-methoxy-5-nitrophenyl)methylidene-(phenylcarbamothioylamino)azanium is COc1cc([N+](=O)[O-])cc(C=[NH+]NC(=S)Nc2ccccc2)c1O.
What is the InChIKey of (2-hydroxy-3-methoxy-5-nitrophenyl)methylidene-(phenylcarbamothioylamino)azanium?
The InChIKey is AGHROGPWKXBBOC-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H14N4O4S/c1-23-13-8-12(19(21)22)7-10(14(13)20)9-16-18-15(24)17-11-5-3-2-4-6-11/h2-9,20H,1H3,(H2,17,18,24)/p+1.
What are the key properties of (2-hydroxy-3-methoxy-5-nitrophenyl)methylidene-(phenylcarbamothioylamino)azanium?
(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene-(phenylcarbamothioylamino)azanium has a molecular weight of 347.38 g/mol, XLogP of 0.71, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-methoxy-5-nitrophenyl)methylidene-(phenylcarbamothioylamino)azanium is sourced from PubChem (CID 3663074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).