methyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate

C13H13N3OS — CID 135412250

IUPACmethyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate
SMILESCS/C(N)=N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C13H13N3OS/c1-18-13(14)16-15-8-11-10-5-3-2-4-9(10)6-7-12(11)17/h2-8,17H,1H3,(H2,14,16)/b15-8+
InChIKeyBPWGWGHGYGRHAL-OVCLIPMQSA-N
MW259.33 g/mol
LogP2.56
Rot. Bonds2

About methyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate

methyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate (PubChem CID 135412250) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is methyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate
PubChem CID135412250
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Namemethyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate
SMILESCS/C(N)=N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C13H13N3OS/c1-18-13(14)16-15-8-11-10-5-3-2-4-9(10)6-7-12(11)17/h2-8,17H,1H3,(H2,14,16)/b15-8+
InChIKeyBPWGWGHGYGRHAL-OVCLIPMQSA-N
XLogP2.56
TPSA70.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.56
H-Bond Donors ≤ 52
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate with MolForge

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Related Compounds

2-Hydroxy-1-naphthaldehyde thiosemicarbazone
CID 135400403
1-Naphthalenecarboxaldehyde, 2-hydroxy-, [(2-hydroxy-1-naphthalenyl)methylene]hydrazone
CID 135444602
2-allyl-3-[[(Z)-(2-keto-1-naphthylidene)methyl]amino]isothiourea
CID 135650615
2-Hydroxy-1-naphthaldehyde N-ethylthiosemicarbazone
CID 135493221
2-Hydroxy-1-naphthaldehyde oxime
CID 135400485
(E)-2-((2-Hydroxynaphthalen-1-yl)methylene)-N,N-dimethylhydrazine-1-carbothioamide
CID 135482104
N-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]formamide
CID 135676247
1-[(4-Methylthiosemicarbazono)methyl]-2-naphthol
CID 135506505
1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylthiourea
CID 135546592
1-{[(3-mercapto-5-methyl-4H-1,2,4-triazol-4-yl)imino]methyl}-2-naphthol
CID 135490168
2-Hydroxy-1-naphthaldehyde dimethylhydrazone
CID 135490277
(E)-methyl 2-(2-hydroxy-5-methylbenzylidene)hydrazinecarbimidothioate
CID 135515674

Frequently Asked Questions

What is the IUPAC name of methyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate?
The IUPAC name of methyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate (CID 135412250) is methyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate.
What is the SMILES notation for methyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate?
The canonical SMILES for methyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate is CS/C(N)=N/N=C/c1c(O)ccc2ccccc12.
What is the InChIKey of methyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate?
The InChIKey is BPWGWGHGYGRHAL-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-18-13(14)16-15-8-11-10-5-3-2-4-9(10)6-7-12(11)17/h2-8,17H,1H3,(H2,14,16)/b15-8+.
What are the key properties of methyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate?
methyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate has a molecular weight of 259.33 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 135412250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).