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

C13H14FN5OS — CID 172935807

IUPAC1-[(E)-1-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-methylurea
SMILESCNC(=O)N/N=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)/b18-8+
InChIKeyRVZBZQIVCTXREJ-QGMBQPNBSA-N
MW307.35 g/mol
LogP2.31
Rot. Bonds3

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

1-[(E)-1-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-methylurea (PubChem CID 172935807) has the molecular formula C13H14FN5OS and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-[(E)-1-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-methylurea.

Molecular Properties

Compound Name1-[(E)-1-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-methylurea
PubChem CID172935807
Molecular FormulaC13H14FN5OS
Molecular Weight307.35 g/mol
Exact Mass307.09
IUPAC Name1-[(E)-1-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-methylurea
SMILESCNC(=O)N/N=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)/b18-8+
InChIKeyRVZBZQIVCTXREJ-QGMBQPNBSA-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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Related Compounds

2-(5-fluoro-3-pyridinyl)-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 58236205
2-(4-fluorophenyl)-N-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]acetamide
CID 135846526
methyl N-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]carbamate
CID 135673312
N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyl-3-sulfanylpropanamide
CID 126635044
N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-3-methylsulfanylpropanamide
CID 59580713
2-chloroethyl N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]carbamate
CID 118978089
[(E)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino]thiourea
CID 14612310
N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyl-3-methylsulfonylpropanamide
CID 59580925
2-(5-fluoro-3-pyridinyl)-4-iodo-5-methyl-1,3-thiazole
CID 118944509
3-chloro-N-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]benzamide
CID 135846424
N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-N,2-dimethyl-3-sulfanylpropanamide
CID 126635494
2-(5-fluoro-3-pyridinyl)-5-methylsulfinyl-1,3-thiazole-4-carbonitrile
CID 123409764

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-methylurea?
The IUPAC name of 1-[(E)-1-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-methylurea (CID 172935807) is 1-[(E)-1-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-methylurea.
What is the SMILES notation for 1-[(E)-1-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-methylurea?
The canonical SMILES for 1-[(E)-1-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-methylurea is CNC(=O)N/N=C(\C)c1sc(-c2cncc(F)c2)nc1C.
What is the InChIKey of 1-[(E)-1-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-methylurea?
The InChIKey is RVZBZQIVCTXREJ-QGMBQPNBSA-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)/b18-8+.
What are the key properties of 1-[(E)-1-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-methylurea?
1-[(E)-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-[(E)-1-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-methylurea is sourced from PubChem (CID 172935807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).