N'-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl fluoride

C10H13FN4S — CID 21426761

IUPACN'-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl fluoride
SMILESCC(C)c1nsc(/N=C(/F)N(C)C)c1C#N
InChIInChI=1S/C10H13FN4S/c1-6(2)8-7(5-12)9(16-14-8)13-10(11)15(3)4/h6H,1-4H3/b13-10-
InChIKeyPCVUPKMXTDPXMM-RAXLEYEMSA-N
MW240.31 g/mol
LogP2.66
Rot. Bonds2

About N'-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl fluoride

N'-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl fluoride (PubChem CID 21426761) has the molecular formula C10H13FN4S and a molecular weight of 240.31 g/mol. Its IUPAC name is N'-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl fluoride.

Molecular Properties

Compound NameN'-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl fluoride
PubChem CID21426761
Molecular FormulaC10H13FN4S
Molecular Weight240.31 g/mol
Exact Mass240.08
IUPAC NameN'-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl fluoride
SMILESCC(C)c1nsc(/N=C(/F)N(C)C)c1C#N
InChIInChI=1S/C10H13FN4S/c1-6(2)8-7(5-12)9(16-14-8)13-10(11)15(3)4/h6H,1-4H3/b13-10-
InChIKeyPCVUPKMXTDPXMM-RAXLEYEMSA-N
XLogP2.66
TPSA52.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N'-(4-cyano-3-isopropyl-5-isothiazolyl)-N,N-dimethylfluoroformamidine
CID 54182572
N'-[4-cyano-3-(2-methylpropyl)-1,2-thiazol-5-yl]-N,N-dimethylcarbamimidoyl chloride
CID 53724288
N'-(4-cyano-3-isopropyl-5-isothiazolyl)-N,N-dimethylformamidine
CID 53831052
N'-(4-cyano-3-isopropyl-5-isothiazolyl)-N,N-dimethylcyanoformamidine
CID 53839858
N'-(4-cyano-3-isopropyl-5-isothiazolyl)-N,N-dimethylchloroformamidine
CID 53844528
N'-(4-cyano-3-propyl-5-isothiazolyl)-N,N-dimethylchloroformamidine
CID 53949652
N'-(3-tert-butyl-4-cyano-5-isothiazolyl)-N,N-dimethylchloroformamidine
CID 54107383
N'-[4-cyano-3-(2-methylpentan-2-yl)-1,2-thiazol-5-yl]-N,N-dimethylmethanimidamide
CID 54132417
N'-(4-cyano-3-isopropyl-5-isothiazolyl)-N,N-dimethylbromoformamidine
CID 54384183
N'-(4-cyano-3-ethyl-5-isothiazolyl)-N,N-dimethylchloroformamidine
CID 54431897
N'-[4-cyano-3-(2-methylpropyl)-1,2-thiazol-5-yl]-N,N-dimethylmethanimidamide
CID 54467280
N'-[4-cyano-3-(2-methylpentan-2-yl)-1,2-thiazol-5-yl]-N,N-dimethylmethanimidamide
CID 21426746

Frequently Asked Questions

What is the IUPAC name of N'-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl fluoride?
The IUPAC name of N'-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl fluoride (CID 21426761) is N'-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl fluoride.
What is the SMILES notation for N'-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl fluoride?
The canonical SMILES for N'-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl fluoride is CC(C)c1nsc(/N=C(/F)N(C)C)c1C#N.
What is the InChIKey of N'-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl fluoride?
The InChIKey is PCVUPKMXTDPXMM-RAXLEYEMSA-N. The full InChI is InChI=1S/C10H13FN4S/c1-6(2)8-7(5-12)9(16-14-8)13-10(11)15(3)4/h6H,1-4H3/b13-10-.
What are the key properties of N'-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl fluoride?
N'-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl fluoride has a molecular weight of 240.31 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-cyano-3-propan-2-yl-1,2-thiazol-5-yl)-N,N-dimethylcarbamimidoyl fluoride is sourced from PubChem (CID 21426761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).