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

C15H15N3OS — CID 135650615

IUPACprop-2-enyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate
SMILESC=CCS/C(N)=N\N=C\c1c(O)ccc2ccccc12
InChIInChI=1S/C15H15N3OS/c1-2-9-20-15(16)18-17-10-13-12-6-4-3-5-11(12)7-8-14(13)19/h2-8,10,19H,1,9H2,(H2,16,18)/b17-10+
InChIKeyIXIGRVITDDGCKN-LICLKQGHSA-N
MW285.37 g/mol
LogP3.11
Rot. Bonds4

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

prop-2-enyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate (PubChem CID 135650615) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is prop-2-enyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Nameprop-2-enyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate
PubChem CID135650615
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Nameprop-2-enyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate
SMILESC=CCS/C(N)=N\N=C\c1c(O)ccc2ccccc12
InChIInChI=1S/C15H15N3OS/c1-2-9-20-15(16)18-17-10-13-12-6-4-3-5-11(12)7-8-14(13)19/h2-8,10,19H,1,9H2,(H2,16,18)/b17-10+
InChIKeyIXIGRVITDDGCKN-LICLKQGHSA-N
XLogP3.11
TPSA70.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.11
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-Hydroxy-1-naphthaldehyde thiosemicarbazone
CID 135400403
2-Hydroxy-1-naphthaldehyde oxime
CID 135400485
(E)-2-((2-Hydroxynaphthalen-1-yl)methylene)-N,N-dimethylhydrazine-1-carbothioamide
CID 135482104
1-((Hydroxyimino)methyl)naphthalen-2-ol
CID 135441727
3-(((2-Hydroxynaphthalen-1-yl)methylene)-amino)-2-thioxothiazolidin-4-one
CID 275263
1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylthiourea
CID 135546592
2-Hydroxy-1-naphthaldehyde dimethylhydrazone
CID 135490277
Methyl N'-[(E)-(2-hydroxy-1-naphthyl)methylidene]hydrazonothiocarbamate
CID 135412250
1-[(Hydroxyimino)methyl]naphthalen-2-ol
CID 345088
1-[[(2-Hydroxyphenyl)methylidenehydrazinylidene]methyl]naphthalen-2-ol
CID 274061
[(2-Oxonaphthalen-1-ylidene)methylamino]urea
CID 135606556
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-phenylmethanesulfonamide
CID 137227564

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate?
The IUPAC name of prop-2-enyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate (CID 135650615) is prop-2-enyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate.
What is the SMILES notation for prop-2-enyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate?
The canonical SMILES for prop-2-enyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate is C=CCS/C(N)=N\N=C\c1c(O)ccc2ccccc12.
What is the InChIKey of prop-2-enyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate?
The InChIKey is IXIGRVITDDGCKN-LICLKQGHSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-2-9-20-15(16)18-17-10-13-12-6-4-3-5-11(12)7-8-14(13)19/h2-8,10,19H,1,9H2,(H2,16,18)/b17-10+.
What are the key properties of prop-2-enyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate?
prop-2-enyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate has a molecular weight of 285.37 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 135650615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).