(6-fluoroquinolin-8-yl)methyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate;hydrochloride

C19H19ClFN3OS — CID 71897158

IUPAC(6-fluoroquinolin-8-yl)methyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate;hydrochloride
SMILESCOc1ccccc1C/N=C(\N)SCc1cc(F)cc2cccnc12.Cl
InChIInChI=1S/C19H18FN3OS.ClH/c1-24-17-7-3-2-5-14(17)11-23-19(21)25-12-15-10-16(20)9-13-6-4-8-22-18(13)15;/h2-10H,11-12H2,1H3,(H2,21,23);1H
InChIKeyQBSQNWNTRIKAKY-UHFFFAOYSA-N
MW391.90 g/mol
LogP4.55
Rot. Bonds5

About (6-fluoroquinolin-8-yl)methyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate;hydrochloride

(6-fluoroquinolin-8-yl)methyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate;hydrochloride (PubChem CID 71897158) has the molecular formula C19H19ClFN3OS and a molecular weight of 391.90 g/mol. Its IUPAC name is (6-fluoroquinolin-8-yl)methyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name(6-fluoroquinolin-8-yl)methyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate;hydrochloride
PubChem CID71897158
Molecular FormulaC19H19ClFN3OS
Molecular Weight391.90 g/mol
Exact Mass391.09
IUPAC Name(6-fluoroquinolin-8-yl)methyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate;hydrochloride
SMILESCOc1ccccc1C/N=C(\N)SCc1cc(F)cc2cccnc12.Cl
InChIInChI=1S/C19H18FN3OS.ClH/c1-24-17-7-3-2-5-14(17)11-23-19(21)25-12-15-10-16(20)9-13-6-4-8-22-18(13)15;/h2-10H,11-12H2,1H3,(H2,21,23);1H
InChIKeyQBSQNWNTRIKAKY-UHFFFAOYSA-N
XLogP4.55
TPSA60.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethanamine, N,N-dimethyl-2-((3-(2-methoxyphenyl)-2-quinolinyl)thio)-, monohydrochloride
CID 3069816
N-[(5-fluoro-2-methoxy-phenyl)methyl]-N'-[7-[[3-(trifluoromethyl)phenyl]methyl]-4-quinolyl]propane-1,3-diamine
CID 56589546
N-[(5-fluoro-2-methoxy-phenyl)methyl]-N'-[7-[(4-fluorophenyl)methyl]-4-quinolyl]propane-1,3-diamine
CID 56593651
N-[(5-fluoro-2-methoxy-phenyl)methyl]-N'-(7-isobutyl-4-quinolyl)propane-1,3-diamine
CID 56593653
N'-[7-[(3,5-dimethylphenyl)methyl]-4-quinolyl]-N-[(5-fluoro-2-methoxy-phenyl)methyl]propane-1,3-diamine
CID 56593672
N-[(5-fluoro-2-methoxy-phenyl)methyl]-N'-(7-isopentyl-4-quinolyl)propane-1,3-diamine
CID 56593805
N-[(5-fluoro-2-methoxy-phenyl)methyl]-N'-(7-phenethyl-4-quinolyl)propane-1,3-diamine
CID 56593809
N'-[7-(1-ethylpropyl)-4-quinolyl]-N-[(5-fluoro-2-methoxy-phenyl)methyl]propane-1,3-diamine
CID 56594072
N-[(5-fluoro-2-methoxy-phenyl)methyl]-N'-(7-phenyl-4-quinolyl)propane-1,3-diamine
CID 56594218
N'-[7-[3,5-bis(trifluoromethyl)phenyl]-4-quinolyl]-N-[(5-fluoro-2-methoxy-phenyl)methyl]propane-1,3-diamine
CID 56594621
N'-(7-benzyl-4-quinolyl)-N-[(5-fluoro-2-methoxy-phenyl)methyl]propane-1,3-diamine
CID 56594872
Sdccgrch-0000049.P001
CID 135424857

Frequently Asked Questions

What is the IUPAC name of (6-fluoroquinolin-8-yl)methyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate;hydrochloride?
The IUPAC name of (6-fluoroquinolin-8-yl)methyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate;hydrochloride (CID 71897158) is (6-fluoroquinolin-8-yl)methyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate;hydrochloride.
What is the SMILES notation for (6-fluoroquinolin-8-yl)methyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate;hydrochloride?
The canonical SMILES for (6-fluoroquinolin-8-yl)methyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate;hydrochloride is COc1ccccc1C/N=C(\N)SCc1cc(F)cc2cccnc12.Cl.
What is the InChIKey of (6-fluoroquinolin-8-yl)methyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate;hydrochloride?
The InChIKey is QBSQNWNTRIKAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3OS.ClH/c1-24-17-7-3-2-5-14(17)11-23-19(21)25-12-15-10-16(20)9-13-6-4-8-22-18(13)15;/h2-10H,11-12H2,1H3,(H2,21,23);1H.
What are the key properties of (6-fluoroquinolin-8-yl)methyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate;hydrochloride?
(6-fluoroquinolin-8-yl)methyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate;hydrochloride has a molecular weight of 391.90 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoroquinolin-8-yl)methyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate;hydrochloride is sourced from PubChem (CID 71897158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).