(E)-(2-hydroxynaphthalen-1-yl)methylidene-(methylcarbamothioylamino)azanium

C13H14N3OS+ — CID 135804342

IUPAC(E)-(2-hydroxynaphthalen-1-yl)methylidene-(methylcarbamothioylamino)azanium
SMILESCNC(=S)N/[NH+]=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C13H13N3OS/c1-14-13(18)16-15-8-11-10-5-3-2-4-9(10)6-7-12(11)17/h2-8,17H,1H3,(H2,14,16,18)/p+1/b15-8+
InChIKeyVBKNSDVSHKOZDD-OVCLIPMQSA-O
MW260.34 g/mol
LogP0.05
Rot. Bonds2

About (E)-(2-hydroxynaphthalen-1-yl)methylidene-(methylcarbamothioylamino)azanium

(E)-(2-hydroxynaphthalen-1-yl)methylidene-(methylcarbamothioylamino)azanium (PubChem CID 135804342) has the molecular formula C13H14N3OS+ and a molecular weight of 260.34 g/mol. Its IUPAC name is (E)-(2-hydroxynaphthalen-1-yl)methylidene-(methylcarbamothioylamino)azanium.

Molecular Properties

Compound Name(E)-(2-hydroxynaphthalen-1-yl)methylidene-(methylcarbamothioylamino)azanium
PubChem CID135804342
Molecular FormulaC13H14N3OS+
Molecular Weight260.34 g/mol
Exact Mass260.09
IUPAC Name(E)-(2-hydroxynaphthalen-1-yl)methylidene-(methylcarbamothioylamino)azanium
SMILESCNC(=S)N/[NH+]=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C13H13N3OS/c1-14-13(18)16-15-8-11-10-5-3-2-4-9(10)6-7-12(11)17/h2-8,17H,1H3,(H2,14,16,18)/p+1/b15-8+
InChIKeyVBKNSDVSHKOZDD-OVCLIPMQSA-O
XLogP0.05
TPSA58.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

(2-ethoxynaphthalen-1-yl)methylidene-(phenylcarbamothioylamino)azanium
CID 5055045
1-butyl-3-[(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
CID 4537593
1-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenylthiourea
CID 932713
1-[(E)-hydroxyiminomethyl]naphthalen-2-ol
CID 135400485
1-(2,2-dibromoethenyl)naphthalen-2-ol
CID 25096638
1-[(E)-[methyl(phenyl)hydrazinylidene]methyl]naphthalen-2-ol
CID 135458877
1-(pentyliminomethyl)naphthalen-2-ol
CID 137231972
(E)-4-(2-hydroxynaphthalen-1-yl)but-3-en-2-one
CID 14509487
1-(propan-2-yliminomethyl)naphthalen-2-ol
CID 4779256
1-[[3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]naphthalen-2-ol
CID 136675821
1-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 3729983
methyl (E)-3-(2-hydroxynaphthalen-1-yl)-2-methylprop-2-enoate
CID 134891901

Frequently Asked Questions

What is the IUPAC name of (E)-(2-hydroxynaphthalen-1-yl)methylidene-(methylcarbamothioylamino)azanium?
The IUPAC name of (E)-(2-hydroxynaphthalen-1-yl)methylidene-(methylcarbamothioylamino)azanium (CID 135804342) is (E)-(2-hydroxynaphthalen-1-yl)methylidene-(methylcarbamothioylamino)azanium.
What is the SMILES notation for (E)-(2-hydroxynaphthalen-1-yl)methylidene-(methylcarbamothioylamino)azanium?
The canonical SMILES for (E)-(2-hydroxynaphthalen-1-yl)methylidene-(methylcarbamothioylamino)azanium is CNC(=S)N/[NH+]=C/c1c(O)ccc2ccccc12.
What is the InChIKey of (E)-(2-hydroxynaphthalen-1-yl)methylidene-(methylcarbamothioylamino)azanium?
The InChIKey is VBKNSDVSHKOZDD-OVCLIPMQSA-O. The full InChI is InChI=1S/C13H13N3OS/c1-14-13(18)16-15-8-11-10-5-3-2-4-9(10)6-7-12(11)17/h2-8,17H,1H3,(H2,14,16,18)/p+1/b15-8+.
What are the key properties of (E)-(2-hydroxynaphthalen-1-yl)methylidene-(methylcarbamothioylamino)azanium?
(E)-(2-hydroxynaphthalen-1-yl)methylidene-(methylcarbamothioylamino)azanium has a molecular weight of 260.34 g/mol, XLogP of 0.05, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-(2-hydroxynaphthalen-1-yl)methylidene-(methylcarbamothioylamino)azanium is sourced from PubChem (CID 135804342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).