[1-[(2-fluoro-1,3-thiazol-5-yl)methyl]-4H-pyrimidin-2-yl]cyanamide

C9H8FN5S — CID 22405387

IUPAC[1-[(2-fluoro-1,3-thiazol-5-yl)methyl]-4H-pyrimidin-2-yl]cyanamide
SMILESN#CNC1=NCC=CN1Cc1cnc(F)s1
InChIInChI=1S/C9H8FN5S/c10-8-13-4-7(16-8)5-15-3-1-2-12-9(15)14-6-11/h1,3-4H,2,5H2,(H,12,14)
InChIKeyLXUCXLMXGLPKTB-UHFFFAOYSA-N
MW237.26 g/mol
LogP1.04
Rot. Bonds2

About [1-[(2-fluoro-1,3-thiazol-5-yl)methyl]-4H-pyrimidin-2-yl]cyanamide

[1-[(2-fluoro-1,3-thiazol-5-yl)methyl]-4H-pyrimidin-2-yl]cyanamide (PubChem CID 22405387) has the molecular formula C9H8FN5S and a molecular weight of 237.26 g/mol. Its IUPAC name is [1-[(2-fluoro-1,3-thiazol-5-yl)methyl]-4H-pyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name[1-[(2-fluoro-1,3-thiazol-5-yl)methyl]-4H-pyrimidin-2-yl]cyanamide
PubChem CID22405387
Molecular FormulaC9H8FN5S
Molecular Weight237.26 g/mol
Exact Mass237.05
IUPAC Name[1-[(2-fluoro-1,3-thiazol-5-yl)methyl]-4H-pyrimidin-2-yl]cyanamide
SMILESN#CNC1=NCC=CN1Cc1cnc(F)s1
InChIInChI=1S/C9H8FN5S/c10-8-13-4-7(16-8)5-15-3-1-2-12-9(15)14-6-11/h1,3-4H,2,5H2,(H,12,14)
InChIKeyLXUCXLMXGLPKTB-UHFFFAOYSA-N
XLogP1.04
TPSA64.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-[(2-Chloro-5-thiazolyl)methyl]-N'-methylguanidine
CID 71372509
Cyanamide, (1-((2-chloro-5-thiazolyl)methyl)-1,4,5,6-tetrahydro-2-pyrimidinyl)-
CID 183381
[1-[(2-fluoro-1,3-thiazol-5-yl)methyl]-5,6-dihydro-4H-pyrimidin-2-yl]cyanamide
CID 15925069
N'-cyano-N-[(2-fluoro-1,3-thiazol-5-yl)methyl]-N-methylethanimidamide
CID 87082693
N,N-diethyl-5-[(2,2,2-trifluoroethylamino)methyl]-1,3-thiazol-2-amine
CID 43755056
N-methyl-5-(methylaminomethyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine
CID 62750611
5-(ethylaminomethyl)-N-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine
CID 62750612
N-ethyl-5-(methylaminomethyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine
CID 62754940
5-(methylaminomethyl)-N-propyl-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine
CID 62755128
5-(aminomethyl)-N-methyl-N-(3,3,3-trifluoropropyl)-1,3-thiazol-2-amine
CID 65529996
N-methyl-5-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)-1,3-thiazol-2-amine
CID 65530569
2-Methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471055

Frequently Asked Questions

What is the IUPAC name of [1-[(2-fluoro-1,3-thiazol-5-yl)methyl]-4H-pyrimidin-2-yl]cyanamide?
The IUPAC name of [1-[(2-fluoro-1,3-thiazol-5-yl)methyl]-4H-pyrimidin-2-yl]cyanamide (CID 22405387) is [1-[(2-fluoro-1,3-thiazol-5-yl)methyl]-4H-pyrimidin-2-yl]cyanamide.
What is the SMILES notation for [1-[(2-fluoro-1,3-thiazol-5-yl)methyl]-4H-pyrimidin-2-yl]cyanamide?
The canonical SMILES for [1-[(2-fluoro-1,3-thiazol-5-yl)methyl]-4H-pyrimidin-2-yl]cyanamide is N#CNC1=NCC=CN1Cc1cnc(F)s1.
What is the InChIKey of [1-[(2-fluoro-1,3-thiazol-5-yl)methyl]-4H-pyrimidin-2-yl]cyanamide?
The InChIKey is LXUCXLMXGLPKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN5S/c10-8-13-4-7(16-8)5-15-3-1-2-12-9(15)14-6-11/h1,3-4H,2,5H2,(H,12,14).
What are the key properties of [1-[(2-fluoro-1,3-thiazol-5-yl)methyl]-4H-pyrimidin-2-yl]cyanamide?
[1-[(2-fluoro-1,3-thiazol-5-yl)methyl]-4H-pyrimidin-2-yl]cyanamide has a molecular weight of 237.26 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-fluoro-1,3-thiazol-5-yl)methyl]-4H-pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 22405387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).