1-[(E)-(6-fluoroisoquinolin-1-yl)methylideneamino]-3-methylthiourea

C12H11FN4S — CID 154693210

IUPAC1-[(E)-(6-fluoroisoquinolin-1-yl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1nccc2cc(F)ccc12
InChIInChI=1S/C12H11FN4S/c1-14-12(18)17-16-7-11-10-3-2-9(13)6-8(10)4-5-15-11/h2-7H,1H3,(H2,14,17,18)/b16-7+
InChIKeyOIEDOVIWTDBABG-FRKPEAEDSA-N
MW262.31 g/mol
LogP1.80
Rot. Bonds2

About 1-[(E)-(6-fluoroisoquinolin-1-yl)methylideneamino]-3-methylthiourea

1-[(E)-(6-fluoroisoquinolin-1-yl)methylideneamino]-3-methylthiourea (PubChem CID 154693210) has the molecular formula C12H11FN4S and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-[(E)-(6-fluoroisoquinolin-1-yl)methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(E)-(6-fluoroisoquinolin-1-yl)methylideneamino]-3-methylthiourea
PubChem CID154693210
Molecular FormulaC12H11FN4S
Molecular Weight262.31 g/mol
Exact Mass262.07
IUPAC Name1-[(E)-(6-fluoroisoquinolin-1-yl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1nccc2cc(F)ccc12
InChIInChI=1S/C12H11FN4S/c1-14-12(18)17-16-7-11-10-3-2-9(13)6-8(10)4-5-15-11/h2-7H,1H3,(H2,14,17,18)/b16-7+
InChIKeyOIEDOVIWTDBABG-FRKPEAEDSA-N
XLogP1.80
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(6-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea
CID 162661480
1-[(5-fluoro-2-hydroxyphenyl)methylideneamino]-3-methylthiourea
CID 167713511
1-[(4-fluorophenyl)methylideneamino]-3-methylthiourea
CID 3426780
1-[(E)-(2-chloro-4-fluorophenyl)methylideneamino]-3-methylthiourea
CID 90138967
1-methyl-3-[(Z)-(3-methyl-4-phenyl-2-pyridinyl)methylideneamino]thiourea
CID 6145409
1-methyl-3-(pyridin-4-ylmethylideneamino)thiourea
CID 4109336
methyl N-(isoquinolin-1-ylmethylideneamino)carbamodithioate;trichloroiron
CID 50912503
1-methyl-3-[(E)-[3-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea
CID 6903322
1-methyl-3-[(5-methylthiophen-2-yl)methylideneamino]thiourea
CID 5217488
1-[(2,5-dimethylphenyl)methylideneamino]-3-methylthiourea
CID 2401297
1-[(Z)-furan-2-ylmethylideneamino]-3-methylthiourea
CID 5423286
1-[(E)-(4-ethylphenyl)methylideneamino]-3-methylthiourea
CID 7575221

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(6-fluoroisoquinolin-1-yl)methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(E)-(6-fluoroisoquinolin-1-yl)methylideneamino]-3-methylthiourea (CID 154693210) is 1-[(E)-(6-fluoroisoquinolin-1-yl)methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(E)-(6-fluoroisoquinolin-1-yl)methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(E)-(6-fluoroisoquinolin-1-yl)methylideneamino]-3-methylthiourea is CNC(=S)N/N=C/c1nccc2cc(F)ccc12.
What is the InChIKey of 1-[(E)-(6-fluoroisoquinolin-1-yl)methylideneamino]-3-methylthiourea?
The InChIKey is OIEDOVIWTDBABG-FRKPEAEDSA-N. The full InChI is InChI=1S/C12H11FN4S/c1-14-12(18)17-16-7-11-10-3-2-9(13)6-8(10)4-5-15-11/h2-7H,1H3,(H2,14,17,18)/b16-7+.
What are the key properties of 1-[(E)-(6-fluoroisoquinolin-1-yl)methylideneamino]-3-methylthiourea?
1-[(E)-(6-fluoroisoquinolin-1-yl)methylideneamino]-3-methylthiourea has a molecular weight of 262.31 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(6-fluoroisoquinolin-1-yl)methylideneamino]-3-methylthiourea is sourced from PubChem (CID 154693210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).