N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide

C9H9ClF2N4S — CID 24760046

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide
SMILESC/C(=N\C#N)N(Cc1cnc(Cl)s1)CC(F)F
InChIInChI=1S/C9H9ClF2N4S/c1-6(15-5-13)16(4-8(11)12)3-7-2-14-9(10)17-7/h2,8H,3-4H2,1H3/b15-6+
InChIKeyGNDSGVGMRUATQS-GIDUJCDVSA-N
MW278.72 g/mol
LogP2.76
Rot. Bonds4

About N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide (PubChem CID 24760046) has the molecular formula C9H9ClF2N4S and a molecular weight of 278.72 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide
PubChem CID24760046
Molecular FormulaC9H9ClF2N4S
Molecular Weight278.72 g/mol
Exact Mass278.02
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide
SMILESC/C(=N\C#N)N(Cc1cnc(Cl)s1)CC(F)F
InChIInChI=1S/C9H9ClF2N4S/c1-6(15-5-13)16(4-8(11)12)3-7-2-14-9(10)17-7/h2,8H,3-4H2,1H3/b15-6+
InChIKeyGNDSGVGMRUATQS-GIDUJCDVSA-N
XLogP2.76
TPSA52.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.72
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide (CID 24760046) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide is C/C(=N\C#N)N(Cc1cnc(Cl)s1)CC(F)F.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide?
The InChIKey is GNDSGVGMRUATQS-GIDUJCDVSA-N. The full InChI is InChI=1S/C9H9ClF2N4S/c1-6(15-5-13)16(4-8(11)12)3-7-2-14-9(10)17-7/h2,8H,3-4H2,1H3/b15-6+.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide has a molecular weight of 278.72 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-cyano-N-(2,2-difluoroethyl)ethanimidamide is sourced from PubChem (CID 24760046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).