1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylthiourea

C13H13N3OS — CID 135546592

IUPAC1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylthiourea
SMILESCN(/N=C/c1c(O)ccc2ccccc12)C(N)=S
InChIInChI=1S/C13H13N3OS/c1-16(13(14)18)15-8-11-10-5-3-2-4-9(10)6-7-12(11)17/h2-8,17H,1H3,(H2,14,18)/b15-8+
InChIKeyPRVLJSIFSDWAEA-OVCLIPMQSA-N
MW259.33 g/mol
LogP2.05
Rot. Bonds2

About 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylthiourea

1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylthiourea (PubChem CID 135546592) has the molecular formula C13H13N3OS and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylthiourea.

Molecular Properties

Compound Name1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylthiourea
PubChem CID135546592
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylthiourea
SMILESCN(/N=C/c1c(O)ccc2ccccc12)C(N)=S
InChIInChI=1S/C13H13N3OS/c1-16(13(14)18)15-8-11-10-5-3-2-4-9(10)6-7-12(11)17/h2-8,17H,1H3,(H2,14,18)/b15-8+
InChIKeyPRVLJSIFSDWAEA-OVCLIPMQSA-N
XLogP2.05
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-Hydroxy-1-naphthaldehyde thiosemicarbazone
CID 135400403
2-allyl-3-[[(Z)-(2-keto-1-naphthylidene)methyl]amino]isothiourea
CID 135650615
2-Hydroxy-1-naphthaldehyde N-ethylthiosemicarbazone
CID 135493221
[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]thiourea
CID 6875577
(E)-2-((2-Hydroxynaphthalen-1-yl)methylene)-N,N-dimethylhydrazine-1-carbothioamide
CID 135482104
4-Methoxy-1-naphthaldehyde thiosemicarbazone
CID 5331531
1-[(4-Methylthiosemicarbazono)methyl]-2-naphthol
CID 135506505
1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-prop-2-enylthiourea
CID 135615739
1-{[(3-mercapto-5-methyl-4H-1,2,4-triazol-4-yl)imino]methyl}-2-naphthol
CID 135490168
1-{[(3-ethyl-5-mercapto-4H-1,2,4-triazol-4-yl)imino]methyl}-2-naphthol
CID 135495594
2-Hydroxy-1-naphthaldehyde dimethylhydrazone
CID 135490277
(E)-methyl 2-((2-hydroxynaphthalen-1-yl)methylene)hydrazinecarbimidothioate
CID 135412250

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylthiourea?
The IUPAC name of 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylthiourea (CID 135546592) is 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylthiourea.
What is the SMILES notation for 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylthiourea?
The canonical SMILES for 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylthiourea is CN(/N=C/c1c(O)ccc2ccccc12)C(N)=S.
What is the InChIKey of 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylthiourea?
The InChIKey is PRVLJSIFSDWAEA-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H13N3OS/c1-16(13(14)18)15-8-11-10-5-3-2-4-9(10)6-7-12(11)17/h2-8,17H,1H3,(H2,14,18)/b15-8+.
What are the key properties of 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylthiourea?
1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylthiourea has a molecular weight of 259.33 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylthiourea is sourced from PubChem (CID 135546592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).