N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]azepane-1-carboximidamide

C14H24N4S — CID 75495266

IUPACN'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]azepane-1-carboximidamide
SMILESCc1csc(CCC/N=C(\N)N2CCCCCC2)n1
InChIInChI=1S/C14H24N4S/c1-12-11-19-13(17-12)7-6-8-16-14(15)18-9-4-2-3-5-10-18/h11H,2-10H2,1H3,(H2,15,16)
InChIKeyZDBBRTLFHZULBV-UHFFFAOYSA-N
MW280.44 g/mol
LogP2.57
Rot. Bonds4

About N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]azepane-1-carboximidamide

N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]azepane-1-carboximidamide (PubChem CID 75495266) has the molecular formula C14H24N4S and a molecular weight of 280.44 g/mol. Its IUPAC name is N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]azepane-1-carboximidamide.

Molecular Properties

Compound NameN'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]azepane-1-carboximidamide
PubChem CID75495266
Molecular FormulaC14H24N4S
Molecular Weight280.44 g/mol
Exact Mass280.17
IUPAC NameN'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]azepane-1-carboximidamide
SMILESCc1csc(CCC/N=C(\N)N2CCCCCC2)n1
InChIInChI=1S/C14H24N4S/c1-12-11-19-13(17-12)7-6-8-16-14(15)18-9-4-2-3-5-10-18/h11H,2-10H2,1H3,(H2,15,16)
InChIKeyZDBBRTLFHZULBV-UHFFFAOYSA-N
XLogP2.57
TPSA54.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[4-(4-methyl-1,3-thiazol-2-yl)butyl]piperidine-1-carboximidamide;hydroiodide
CID 111098854
N'-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111804713
2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 110935335
1,1,3,3-tetramethyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111097891
N'-[2-(4-methyl-1,3-thiazol-2-yl)propyl]pyrrolidine-1-carboximidamide
CID 136530651
N'-[6-[[amino(azepan-1-yl)methylidene]amino]hexyl]azepane-1-carboximidamide
CID 110062207
N-ethyl-3,5-dimethyl-N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]piperidine-1-carboximidamide
CID 111153921
2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-octylguanidine
CID 111097861
N'-[6-[[amino(piperidin-1-yl)methylidene]amino]hexyl]piperidine-1-carboximidamide;hydroiodide
CID 110062182
(3S)-3-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]piperidine-1,3-dicarboxamide
CID 97113726
N'-[3-[4-(dimethylamino)phenyl]propyl]piperidine-1-carboximidamide
CID 111067892
1-(3-methylbutyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111097844

Frequently Asked Questions

What is the IUPAC name of N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]azepane-1-carboximidamide?
The IUPAC name of N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]azepane-1-carboximidamide (CID 75495266) is N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]azepane-1-carboximidamide.
What is the SMILES notation for N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]azepane-1-carboximidamide?
The canonical SMILES for N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]azepane-1-carboximidamide is Cc1csc(CCC/N=C(\N)N2CCCCCC2)n1.
What is the InChIKey of N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]azepane-1-carboximidamide?
The InChIKey is ZDBBRTLFHZULBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4S/c1-12-11-19-13(17-12)7-6-8-16-14(15)18-9-4-2-3-5-10-18/h11H,2-10H2,1H3,(H2,15,16).
What are the key properties of N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]azepane-1-carboximidamide?
N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]azepane-1-carboximidamide has a molecular weight of 280.44 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(4-methyl-1,3-thiazol-2-yl)propyl]azepane-1-carboximidamide is sourced from PubChem (CID 75495266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).