N'-[4-(2-methylimidazol-1-yl)butyl]thiomorpholine-4-carboximidamide

C13H23N5S — CID 111817882

IUPACN'-[4-(2-methylimidazol-1-yl)butyl]thiomorpholine-4-carboximidamide
SMILESCc1nccn1CCCC/N=C(\N)N1CCSCC1
InChIInChI=1S/C13H23N5S/c1-12-15-5-7-17(12)6-3-2-4-16-13(14)18-8-10-19-11-9-18/h5,7H,2-4,6,8-11H2,1H3,(H2,14,16)
InChIKeyPUHUHMVMRQDIKL-UHFFFAOYSA-N
MW281.43 g/mol
LogP1.34
Rot. Bonds5

About N'-[4-(2-methylimidazol-1-yl)butyl]thiomorpholine-4-carboximidamide

N'-[4-(2-methylimidazol-1-yl)butyl]thiomorpholine-4-carboximidamide (PubChem CID 111817882) has the molecular formula C13H23N5S and a molecular weight of 281.43 g/mol. Its IUPAC name is N'-[4-(2-methylimidazol-1-yl)butyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[4-(2-methylimidazol-1-yl)butyl]thiomorpholine-4-carboximidamide
PubChem CID111817882
Molecular FormulaC13H23N5S
Molecular Weight281.43 g/mol
Exact Mass281.17
IUPAC NameN'-[4-(2-methylimidazol-1-yl)butyl]thiomorpholine-4-carboximidamide
SMILESCc1nccn1CCCC/N=C(\N)N1CCSCC1
InChIInChI=1S/C13H23N5S/c1-12-15-5-7-17(12)6-3-2-4-16-13(14)18-8-10-19-11-9-18/h5,7H,2-4,6,8-11H2,1H3,(H2,14,16)
InChIKeyPUHUHMVMRQDIKL-UHFFFAOYSA-N
XLogP1.34
TPSA59.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.43
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N'-[4-(2-methylimidazol-1-yl)butyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N'-[4-(2-methylimidazol-1-yl)butyl]thiomorpholine-4-carboximidamide (CID 111817882) is N'-[4-(2-methylimidazol-1-yl)butyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[4-(2-methylimidazol-1-yl)butyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[4-(2-methylimidazol-1-yl)butyl]thiomorpholine-4-carboximidamide is Cc1nccn1CCCC/N=C(\N)N1CCSCC1.
What is the InChIKey of N'-[4-(2-methylimidazol-1-yl)butyl]thiomorpholine-4-carboximidamide?
The InChIKey is PUHUHMVMRQDIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5S/c1-12-15-5-7-17(12)6-3-2-4-16-13(14)18-8-10-19-11-9-18/h5,7H,2-4,6,8-11H2,1H3,(H2,14,16).
What are the key properties of N'-[4-(2-methylimidazol-1-yl)butyl]thiomorpholine-4-carboximidamide?
N'-[4-(2-methylimidazol-1-yl)butyl]thiomorpholine-4-carboximidamide has a molecular weight of 281.43 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(2-methylimidazol-1-yl)butyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 111817882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).