(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium

C12H15N4O4S+ — CID 3558616

IUPAC(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
SMILESC=CCNC(=S)N[NH+]=Cc1cc([N+](=O)[O-])cc(OC)c1O
InChIInChI=1S/C12H14N4O4S/c1-3-4-13-12(21)15-14-7-8-5-9(16(18)19)6-10(20-2)11(8)17/h3,5-7,17H,1,4H2,2H3,(H2,13,15,21)/p+1
InChIKeyZMLPWLFMMXORLX-UHFFFAOYSA-O
MW311.34 g/mol
LogP-0.63
Rot. Bonds6

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

(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium (PubChem CID 3558616) has the molecular formula C12H15N4O4S+ and a molecular weight of 311.34 g/mol. Its IUPAC name is (2-hydroxy-3-methoxy-5-nitrophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium.

Molecular Properties

Compound Name(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
PubChem CID3558616
Molecular FormulaC12H15N4O4S+
Molecular Weight311.34 g/mol
Exact Mass311.08
IUPAC Name(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
SMILESC=CCNC(=S)N[NH+]=Cc1cc([N+](=O)[O-])cc(OC)c1O
InChIInChI=1S/C12H14N4O4S/c1-3-4-13-12(21)15-14-7-8-5-9(16(18)19)6-10(20-2)11(8)17/h3,5-7,17H,1,4H2,2H3,(H2,13,15,21)/p+1
InChIKeyZMLPWLFMMXORLX-UHFFFAOYSA-O
XLogP-0.63
TPSA110.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 5-0.63
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-methoxy-5-nitrophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium?
The IUPAC name of (2-hydroxy-3-methoxy-5-nitrophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium (CID 3558616) is (2-hydroxy-3-methoxy-5-nitrophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium.
What is the SMILES notation for (2-hydroxy-3-methoxy-5-nitrophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium?
The canonical SMILES for (2-hydroxy-3-methoxy-5-nitrophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium is C=CCNC(=S)N[NH+]=Cc1cc([N+](=O)[O-])cc(OC)c1O.
What is the InChIKey of (2-hydroxy-3-methoxy-5-nitrophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium?
The InChIKey is ZMLPWLFMMXORLX-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H14N4O4S/c1-3-4-13-12(21)15-14-7-8-5-9(16(18)19)6-10(20-2)11(8)17/h3,5-7,17H,1,4H2,2H3,(H2,13,15,21)/p+1.
What are the key properties of (2-hydroxy-3-methoxy-5-nitrophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium?
(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium has a molecular weight of 311.34 g/mol, XLogP of -0.63, 6 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-(prop-2-enylcarbamothioylamino)azanium is sourced from PubChem (CID 3558616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).