3-[(Z)-(4-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea

C13H13FN4S — CID 154693229

IUPAC3-[(Z)-(4-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea
SMILESCN(C)C(=S)N/N=C\c1ncc(F)c2ccccc12
InChIInChI=1S/C13H13FN4S/c1-18(2)13(19)17-16-8-12-10-6-4-3-5-9(10)11(14)7-15-12/h3-8H,1-2H3,(H,17,19)/b16-8-
InChIKeyANCYIJDBQRHAHB-PXNMLYILSA-N
MW276.34 g/mol
LogP2.14
Rot. Bonds2

About 3-[(Z)-(4-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea

3-[(Z)-(4-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea (PubChem CID 154693229) has the molecular formula C13H13FN4S and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[(Z)-(4-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea.

Molecular Properties

Compound Name3-[(Z)-(4-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea
PubChem CID154693229
Molecular FormulaC13H13FN4S
Molecular Weight276.34 g/mol
Exact Mass276.08
IUPAC Name3-[(Z)-(4-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea
SMILESCN(C)C(=S)N/N=C\c1ncc(F)c2ccccc12
InChIInChI=1S/C13H13FN4S/c1-18(2)13(19)17-16-8-12-10-6-4-3-5-9(10)11(14)7-15-12/h3-8H,1-2H3,(H,17,19)/b16-8-
InChIKeyANCYIJDBQRHAHB-PXNMLYILSA-N
XLogP2.14
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.14
H-Bond Donors ≤ 51
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-[(4-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea
CID 162669012
3-[(E)-(4-fluoro-5-methylisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea;3-[(Z)-(4-fluoro-5-methylisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea
CID 167540607
3-[(6-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea
CID 162661480
3-[(E)-benzylideneamino]-1,1-dimethylthiourea
CID 13297422
3-[(2,3-dihydroxyphenyl)methylideneamino]-1,1-dimethylthiourea
CID 135925130
3-[(E)-[(2E)-2-(dimethylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]-1,1-dimethylthiourea
CID 6399992
[[5-(trifluoromethyl)isoquinolin-1-yl]methylideneamino]thiourea
CID 3606315
methyl N-(isoquinolin-1-ylmethylideneamino)carbamodithioate;trichloroiron
CID 50912503
dichlorocopper;methyl N-(isoquinolin-1-ylmethylideneamino)carbamodithioate
CID 50910008
1-methyl-1-phenyl-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 11566945
1-[(E)-(6-fluoroisoquinolin-1-yl)methylideneamino]-3-methylthiourea
CID 154693210
1-[(carbamothioylhydrazinylidene)methyl]isoquinoline-5-sulfonic acid
CID 71357327

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-(4-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea?
The IUPAC name of 3-[(Z)-(4-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea (CID 154693229) is 3-[(Z)-(4-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea.
What is the SMILES notation for 3-[(Z)-(4-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea?
The canonical SMILES for 3-[(Z)-(4-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea is CN(C)C(=S)N/N=C\c1ncc(F)c2ccccc12.
What is the InChIKey of 3-[(Z)-(4-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea?
The InChIKey is ANCYIJDBQRHAHB-PXNMLYILSA-N. The full InChI is InChI=1S/C13H13FN4S/c1-18(2)13(19)17-16-8-12-10-6-4-3-5-9(10)11(14)7-15-12/h3-8H,1-2H3,(H,17,19)/b16-8-.
What are the key properties of 3-[(Z)-(4-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea?
3-[(Z)-(4-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea has a molecular weight of 276.34 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-(4-fluoroisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea is sourced from PubChem (CID 154693229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).