1-[1-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-methylurea

C13H14FN5OS — CID 123888302

IUPAC1-[1-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-methylurea
SMILESCNC(=O)NN=C(C)c1sc(-c2cncc(F)c2)nc1C
InChIInChI=1S/C13H14FN5OS/c1-7-11(8(2)18-19-13(20)15-3)21-12(17-7)9-4-10(14)6-16-5-9/h4-6H,1-3H3,(H2,15,19,20)
InChIKeyRVZBZQIVCTXREJ-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.31
Rot. Bonds3

About 1-[1-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-methylurea

1-[1-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-methylurea (PubChem CID 123888302) has the molecular formula C13H14FN5OS and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-[1-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-methylurea.

Molecular Properties

Compound Name1-[1-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-methylurea
PubChem CID123888302
Molecular FormulaC13H14FN5OS
Molecular Weight307.35 g/mol
Exact Mass307.09
IUPAC Name1-[1-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-methylurea
SMILESCNC(=O)NN=C(C)c1sc(-c2cncc(F)c2)nc1C
InChIInChI=1S/C13H14FN5OS/c1-7-11(8(2)18-19-13(20)15-3)21-12(17-7)9-4-10(14)6-16-5-9/h4-6H,1-3H3,(H2,15,19,20)
InChIKeyRVZBZQIVCTXREJ-UHFFFAOYSA-N
XLogP2.31
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-methylurea?
The IUPAC name of 1-[1-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-methylurea (CID 123888302) is 1-[1-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-methylurea.
What is the SMILES notation for 1-[1-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-methylurea?
The canonical SMILES for 1-[1-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-methylurea is CNC(=O)NN=C(C)c1sc(-c2cncc(F)c2)nc1C.
What is the InChIKey of 1-[1-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-methylurea?
The InChIKey is RVZBZQIVCTXREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN5OS/c1-7-11(8(2)18-19-13(20)15-3)21-12(17-7)9-4-10(14)6-16-5-9/h4-6H,1-3H3,(H2,15,19,20).
What are the key properties of 1-[1-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-methylurea?
1-[1-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-methylurea has a molecular weight of 307.35 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-methylurea is sourced from PubChem (CID 123888302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).