amino-[2-(5-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]methanethiol

C12H17N3OS — CID 163502816

IUPACamino-[2-(5-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]methanethiol
SMILESCOc1cccc2c1CCCC2=NNC(N)S
InChIInChI=1S/C12H17N3OS/c1-16-11-7-3-4-8-9(11)5-2-6-10(8)14-15-12(13)17/h3-4,7,12,15,17H,2,5-6,13H2,1H3
InChIKeyCWEDQQXCHFPSQH-UHFFFAOYSA-N
MW251.36 g/mol
LogP1.50
Rot. Bonds3

About amino-[2-(5-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]methanethiol

amino-[2-(5-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]methanethiol (PubChem CID 163502816) has the molecular formula C12H17N3OS and a molecular weight of 251.36 g/mol. Its IUPAC name is amino-[2-(5-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]methanethiol.

Molecular Properties

Compound Nameamino-[2-(5-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]methanethiol
PubChem CID163502816
Molecular FormulaC12H17N3OS
Molecular Weight251.36 g/mol
Exact Mass251.11
IUPAC Nameamino-[2-(5-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]methanethiol
SMILESCOc1cccc2c1CCCC2=NNC(N)S
InChIInChI=1S/C12H17N3OS/c1-16-11-7-3-4-8-9(11)5-2-6-10(8)14-15-12(13)17/h3-4,7,12,15,17H,2,5-6,13H2,1H3
InChIKeyCWEDQQXCHFPSQH-UHFFFAOYSA-N
XLogP1.50
TPSA59.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.36
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(5-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydroxylamine
CID 3532765
1-[(5-hydroxyimino-7,8-dihydro-6H-naphthalen-1-yl)oxy]-3-methoxypropan-2-ol
CID 77067604
N-[(5-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]-4-[3-(1-methoxypropyl)phenyl]-1,3-thiazol-2-amine
CID 123974278
(NE)-N-[5-(2-methylpropoxy)-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine
CID 65455967
N-[5-(1-methoxypropan-2-yloxy)-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine
CID 77067632
[(E)-(5,8-dimethoxy-3,4-dihydro-2H-naphthalen-1-ylidene)amino]urea
CID 10587626
[(E)-(5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino]urea
CID 6253555
1-[(5-hydroxyimino-7,8-dihydro-6H-naphthalen-1-yl)oxy]butan-2-ol
CID 77067742
(5-methoxy-3,4-dihydronaphthalen-1-yl)oxy-trimethylsilane
CID 11770788
2-[(5-hydroxyimino-7,8-dihydro-6H-naphthalen-1-yl)oxy]-N-methyl-N-propan-2-ylacetamide
CID 77067652
N-(3-fluorophenyl)-4-methoxy-2,3-dihydroinden-1-imine
CID 145426921
ethoxyethane;methane;4-methoxy-2,3-dihydro-1H-inden-1-amine;(NE)-N-(4-methoxy-2,3-dihydroinden-1-ylidene)hydroxylamine
CID 172940779

Frequently Asked Questions

What is the IUPAC name of amino-[2-(5-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]methanethiol?
The IUPAC name of amino-[2-(5-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]methanethiol (CID 163502816) is amino-[2-(5-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]methanethiol.
What is the SMILES notation for amino-[2-(5-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]methanethiol?
The canonical SMILES for amino-[2-(5-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]methanethiol is COc1cccc2c1CCCC2=NNC(N)S.
What is the InChIKey of amino-[2-(5-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]methanethiol?
The InChIKey is CWEDQQXCHFPSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-16-11-7-3-4-8-9(11)5-2-6-10(8)14-15-12(13)17/h3-4,7,12,15,17H,2,5-6,13H2,1H3.
What are the key properties of amino-[2-(5-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]methanethiol?
amino-[2-(5-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]methanethiol has a molecular weight of 251.36 g/mol, XLogP of 1.50, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[2-(5-methoxy-3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]methanethiol is sourced from PubChem (CID 163502816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).