(6-fluoroquinolin-8-yl)methyl N'-(3-methylphenyl)carbamimidothioate;hydrochloride

C18H17ClFN3S — CID 71897161

IUPAC(6-fluoroquinolin-8-yl)methyl N'-(3-methylphenyl)carbamimidothioate;hydrochloride
SMILESCc1cccc(/N=C(\N)SCc2cc(F)cc3cccnc23)c1.Cl
InChIInChI=1S/C18H16FN3S.ClH/c1-12-4-2-6-16(8-12)22-18(20)23-11-14-10-15(19)9-13-5-3-7-21-17(13)14;/h2-10H,11H2,1H3,(H2,20,22);1H
InChIKeyHRMRUUOXTBRDRK-UHFFFAOYSA-N
MW361.87 g/mol
LogP4.98
Rot. Bonds3

About (6-fluoroquinolin-8-yl)methyl N'-(3-methylphenyl)carbamimidothioate;hydrochloride

(6-fluoroquinolin-8-yl)methyl N'-(3-methylphenyl)carbamimidothioate;hydrochloride (PubChem CID 71897161) has the molecular formula C18H17ClFN3S and a molecular weight of 361.87 g/mol. Its IUPAC name is (6-fluoroquinolin-8-yl)methyl N'-(3-methylphenyl)carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name(6-fluoroquinolin-8-yl)methyl N'-(3-methylphenyl)carbamimidothioate;hydrochloride
PubChem CID71897161
Molecular FormulaC18H17ClFN3S
Molecular Weight361.87 g/mol
Exact Mass361.08
IUPAC Name(6-fluoroquinolin-8-yl)methyl N'-(3-methylphenyl)carbamimidothioate;hydrochloride
SMILESCc1cccc(/N=C(\N)SCc2cc(F)cc3cccnc23)c1.Cl
InChIInChI=1S/C18H16FN3S.ClH/c1-12-4-2-6-16(8-12)22-18(20)23-11-14-10-15(19)9-13-5-3-7-21-17(13)14;/h2-10H,11H2,1H3,(H2,20,22);1H
InChIKeyHRMRUUOXTBRDRK-UHFFFAOYSA-N
XLogP4.98
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(6-fluoroquinolin-8-yl)methyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate;hydrochloride
CID 71897158
2-[(6-fluoroquinolin-8-yl)methylsulfanyl]aniline
CID 43249014
3-(6-fluoroquinolin-8-yl)propan-1-amine
CID 82576719
(2R)-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propane-1,2-diol
CID 97079677
(2R)-2-amino-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propanoic acid
CID 61141175
(2R)-2-amino-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-3-methylbutanoic acid
CID 106442635
2-[(6-fluoroquinolin-8-yl)methylsulfanylmethyl]-3-methylquinoxaline
CID 112819129
1-(6-fluoroquinolin-8-yl)-N-methylmethanamine
CID 115697313
3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 38829878
6-fluoro-8-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]quinoline
CID 47025957
2-(4-chlorophenoxy)ethyl N'-(3-methylphenyl)carbamimidothioate
CID 8776546
2-[(6-fluoroquinolin-8-yl)methylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 38833062

Frequently Asked Questions

What is the IUPAC name of (6-fluoroquinolin-8-yl)methyl N'-(3-methylphenyl)carbamimidothioate;hydrochloride?
The IUPAC name of (6-fluoroquinolin-8-yl)methyl N'-(3-methylphenyl)carbamimidothioate;hydrochloride (CID 71897161) is (6-fluoroquinolin-8-yl)methyl N'-(3-methylphenyl)carbamimidothioate;hydrochloride.
What is the SMILES notation for (6-fluoroquinolin-8-yl)methyl N'-(3-methylphenyl)carbamimidothioate;hydrochloride?
The canonical SMILES for (6-fluoroquinolin-8-yl)methyl N'-(3-methylphenyl)carbamimidothioate;hydrochloride is Cc1cccc(/N=C(\N)SCc2cc(F)cc3cccnc23)c1.Cl.
What is the InChIKey of (6-fluoroquinolin-8-yl)methyl N'-(3-methylphenyl)carbamimidothioate;hydrochloride?
The InChIKey is HRMRUUOXTBRDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3S.ClH/c1-12-4-2-6-16(8-12)22-18(20)23-11-14-10-15(19)9-13-5-3-7-21-17(13)14;/h2-10H,11H2,1H3,(H2,20,22);1H.
What are the key properties of (6-fluoroquinolin-8-yl)methyl N'-(3-methylphenyl)carbamimidothioate;hydrochloride?
(6-fluoroquinolin-8-yl)methyl N'-(3-methylphenyl)carbamimidothioate;hydrochloride has a molecular weight of 361.87 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoroquinolin-8-yl)methyl N'-(3-methylphenyl)carbamimidothioate;hydrochloride is sourced from PubChem (CID 71897161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).