1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylthiourea

C13H13N3OS — CID 135506505

IUPAC1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=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)/b15-8+
InChIKeyVBKNSDVSHKOZDD-OVCLIPMQSA-N
MW259.33 g/mol
LogP1.97
Rot. Bonds2

About 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylthiourea

1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylthiourea (PubChem CID 135506505) 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]-3-methylthiourea.

Molecular Properties

Compound Name1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylthiourea
PubChem CID135506505
Molecular FormulaC13H13N3OS
Molecular Weight259.33 g/mol
Exact Mass259.08
IUPAC Name1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=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)/b15-8+
InChIKeyVBKNSDVSHKOZDD-OVCLIPMQSA-N
XLogP1.97
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.97
H-Bond Donors ≤ 53
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-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
N-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]formamide
CID 135676247
4-Methoxy-1-naphthaldehyde thiosemicarbazone
CID 5331531
1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylthiourea
CID 135546592
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]-3-methylthiourea?
The IUPAC name of 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylthiourea (CID 135506505) is 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylthiourea is CNC(=S)N/N=C/c1c(O)ccc2ccccc12.
What is the InChIKey of 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylthiourea?
The InChIKey is VBKNSDVSHKOZDD-OVCLIPMQSA-N. 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)/b15-8+.
What are the key properties of 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylthiourea?
1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylthiourea has a molecular weight of 259.33 g/mol, XLogP of 1.97, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methylthiourea is sourced from PubChem (CID 135506505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).