2-(2-chloro-7-methoxyquinolin-3-yl)ethyl carbamimidothioate

C13H14ClN3OS — CID 4736776

IUPAC2-(2-chloro-7-methoxyquinolin-3-yl)ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCc1cc2ccc(OC)cc2nc1Cl
InChIInChI=1S/C13H14ClN3OS/c1-18-10-3-2-8-6-9(4-5-19-13(15)16)12(14)17-11(8)7-10/h2-3,6-7H,4-5H2,1H3,(H3,15,16)
InChIKeyGAISGOJBEMZFJS-UHFFFAOYSA-N
MW295.80 g/mol
LogP3.07
Rot. Bonds4

About 2-(2-chloro-7-methoxyquinolin-3-yl)ethyl carbamimidothioate

2-(2-chloro-7-methoxyquinolin-3-yl)ethyl carbamimidothioate (PubChem CID 4736776) has the molecular formula C13H14ClN3OS and a molecular weight of 295.80 g/mol. Its IUPAC name is 2-(2-chloro-7-methoxyquinolin-3-yl)ethyl carbamimidothioate.

Molecular Properties

Compound Name2-(2-chloro-7-methoxyquinolin-3-yl)ethyl carbamimidothioate
PubChem CID4736776
Molecular FormulaC13H14ClN3OS
Molecular Weight295.80 g/mol
Exact Mass295.05
IUPAC Name2-(2-chloro-7-methoxyquinolin-3-yl)ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCc1cc2ccc(OC)cc2nc1Cl
InChIInChI=1S/C13H14ClN3OS/c1-18-10-3-2-8-6-9(4-5-19-13(15)16)12(14)17-11(8)7-10/h2-3,6-7H,4-5H2,1H3,(H3,15,16)
InChIKeyGAISGOJBEMZFJS-UHFFFAOYSA-N
XLogP3.07
TPSA71.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-2-ol
CID 103706012
2-chloro-7-methoxy-3-(prop-2-enoxymethyl)quinoline
CID 54939655
2-chloro-6-methoxy-3-propylquinoline
CID 63231530
N-[(2-chloro-7-methoxyquinolin-3-yl)methyl]-N-ethylpropan-1-amine
CID 60921581
3-[(2-chloro-7-methoxyquinolin-3-yl)methylsulfanyl]butan-1-ol
CID 66105033
(2-amino-7-methoxyquinolin-3-yl)methanol
CID 62194670
3-(2-chloro-7-ethoxyquinolin-3-yl)propan-1-amine
CID 170868054
2-chloro-3-fluoro-7-methoxyquinoline
CID 22030591
2-chloro-7-methoxy-3-(3-methylbutoxymethyl)quinoline
CID 60922871
2-chloro-3-(3,3-dimethylbutoxymethyl)-7-methoxyquinoline
CID 66234728
2-chloro-7-methoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]quinoline
CID 60626041
(1S,3S)-1-(2-chloro-7-methoxyquinolin-3-yl)butane-1,3-diol
CID 10265756

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-7-methoxyquinolin-3-yl)ethyl carbamimidothioate?
The IUPAC name of 2-(2-chloro-7-methoxyquinolin-3-yl)ethyl carbamimidothioate (CID 4736776) is 2-(2-chloro-7-methoxyquinolin-3-yl)ethyl carbamimidothioate.
What is the SMILES notation for 2-(2-chloro-7-methoxyquinolin-3-yl)ethyl carbamimidothioate?
The canonical SMILES for 2-(2-chloro-7-methoxyquinolin-3-yl)ethyl carbamimidothioate is [H]/N=C(\N)SCCc1cc2ccc(OC)cc2nc1Cl.
What is the InChIKey of 2-(2-chloro-7-methoxyquinolin-3-yl)ethyl carbamimidothioate?
The InChIKey is GAISGOJBEMZFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS/c1-18-10-3-2-8-6-9(4-5-19-13(15)16)12(14)17-11(8)7-10/h2-3,6-7H,4-5H2,1H3,(H3,15,16).
What are the key properties of 2-(2-chloro-7-methoxyquinolin-3-yl)ethyl carbamimidothioate?
2-(2-chloro-7-methoxyquinolin-3-yl)ethyl carbamimidothioate has a molecular weight of 295.80 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-7-methoxyquinolin-3-yl)ethyl carbamimidothioate is sourced from PubChem (CID 4736776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).