3-[(E)-(4-fluoro-5-methylisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea;3-[(Z)-(4-fluoro-5-methylisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea

C28H30F2N8S2 — CID 167540607

IUPAC3-[(E)-(4-fluoro-5-methylisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea;3-[(Z)-(4-fluoro-5-methylisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea
SMILESCc1cccc2c(/C=N/NC(=S)N(C)C)ncc(F)c12.Cc1cccc2c(/C=N\NC(=S)N(C)C)ncc(F)c12
InChIInChI=1S/2C14H15FN4S/c2*1-9-5-4-6-10-12(16-7-11(15)13(9)10)8-17-18-14(20)19(2)3/h2*4-8H,1-3H3,(H,18,20)/b17-8+;17-8-
InChIKeyBDFXLAXAYROAMF-LAECUCEWSA-N
MW580.73 g/mol
LogP4.90
Rot. Bonds4

About 3-[(E)-(4-fluoro-5-methylisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea;3-[(Z)-(4-fluoro-5-methylisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea

3-[(E)-(4-fluoro-5-methylisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea;3-[(Z)-(4-fluoro-5-methylisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea (PubChem CID 167540607) has the molecular formula C28H30F2N8S2 and a molecular weight of 580.73 g/mol. Its IUPAC name is 3-[(E)-(4-fluoro-5-methylisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea;3-[(Z)-(4-fluoro-5-methylisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea.

Molecular Properties

Compound Name3-[(E)-(4-fluoro-5-methylisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea;3-[(Z)-(4-fluoro-5-methylisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea
PubChem CID167540607
Molecular FormulaC28H30F2N8S2
Molecular Weight580.73 g/mol
Exact Mass580.20
IUPAC Name3-[(E)-(4-fluoro-5-methylisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea;3-[(Z)-(4-fluoro-5-methylisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea
SMILESCc1cccc2c(/C=N/NC(=S)N(C)C)ncc(F)c12.Cc1cccc2c(/C=N\NC(=S)N(C)C)ncc(F)c12
InChIInChI=1S/2C14H15FN4S/c2*1-9-5-4-6-10-12(16-7-11(15)13(9)10)8-17-18-14(20)19(2)3/h2*4-8H,1-3H3,(H,18,20)/b17-8+;17-8-
InChIKeyBDFXLAXAYROAMF-LAECUCEWSA-N
XLogP4.90
TPSA81.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.73
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(4-fluoro-5-methylisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea;3-[(Z)-(4-fluoro-5-methylisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea?
The IUPAC name of 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) is 3-[(E)-(4-fluoro-5-methylisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea;3-[(Z)-(4-fluoro-5-methylisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea.
What is the SMILES notation for 3-[(E)-(4-fluoro-5-methylisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea;3-[(Z)-(4-fluoro-5-methylisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea?
The canonical SMILES for 3-[(E)-(4-fluoro-5-methylisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea;3-[(Z)-(4-fluoro-5-methylisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea is Cc1cccc2c(/C=N/NC(=S)N(C)C)ncc(F)c12.Cc1cccc2c(/C=N\NC(=S)N(C)C)ncc(F)c12.
What is the InChIKey of 3-[(E)-(4-fluoro-5-methylisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea;3-[(Z)-(4-fluoro-5-methylisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea?
The InChIKey is BDFXLAXAYROAMF-LAECUCEWSA-N. The full InChI is InChI=1S/2C14H15FN4S/c2*1-9-5-4-6-10-12(16-7-11(15)13(9)10)8-17-18-14(20)19(2)3/h2*4-8H,1-3H3,(H,18,20)/b17-8+;17-8-.
What are the key properties of 3-[(E)-(4-fluoro-5-methylisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea;3-[(Z)-(4-fluoro-5-methylisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea?
3-[(E)-(4-fluoro-5-methylisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea;3-[(Z)-(4-fluoro-5-methylisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea has a molecular weight of 580.73 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(4-fluoro-5-methylisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea;3-[(Z)-(4-fluoro-5-methylisoquinolin-1-yl)methylideneamino]-1,1-dimethylthiourea is sourced from PubChem (CID 167540607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).