2-(azepan-1-ylmethyl)-1,3-thiazole-5-carboximidamide

C11H18N4S — CID 82425132

IUPAC2-(azepan-1-ylmethyl)-1,3-thiazole-5-carboximidamide
SMILES[H]/N=C(\N)c1cnc(CN2CCCCCC2)s1
InChIInChI=1S/C11H18N4S/c12-11(13)9-7-14-10(16-9)8-15-5-3-1-2-4-6-15/h7H,1-6,8H2,(H3,12,13)
InChIKeyCNPOSSRCROBIIO-UHFFFAOYSA-N
MW238.36 g/mol
LogP1.80
Rot. Bonds3

About 2-(azepan-1-ylmethyl)-1,3-thiazole-5-carboximidamide

2-(azepan-1-ylmethyl)-1,3-thiazole-5-carboximidamide (PubChem CID 82425132) has the molecular formula C11H18N4S and a molecular weight of 238.36 g/mol. Its IUPAC name is 2-(azepan-1-ylmethyl)-1,3-thiazole-5-carboximidamide.

Molecular Properties

Compound Name2-(azepan-1-ylmethyl)-1,3-thiazole-5-carboximidamide
PubChem CID82425132
Molecular FormulaC11H18N4S
Molecular Weight238.36 g/mol
Exact Mass238.13
IUPAC Name2-(azepan-1-ylmethyl)-1,3-thiazole-5-carboximidamide
SMILES[H]/N=C(\N)c1cnc(CN2CCCCCC2)s1
InChIInChI=1S/C11H18N4S/c12-11(13)9-7-14-10(16-9)8-15-5-3-1-2-4-6-15/h7H,1-6,8H2,(H3,12,13)
InChIKeyCNPOSSRCROBIIO-UHFFFAOYSA-N
XLogP1.80
TPSA66.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-(azepan-1-ylmethyl)-1,3-thiazole-5-carboximidamide?
The IUPAC name of 2-(azepan-1-ylmethyl)-1,3-thiazole-5-carboximidamide (CID 82425132) is 2-(azepan-1-ylmethyl)-1,3-thiazole-5-carboximidamide.
What is the SMILES notation for 2-(azepan-1-ylmethyl)-1,3-thiazole-5-carboximidamide?
The canonical SMILES for 2-(azepan-1-ylmethyl)-1,3-thiazole-5-carboximidamide is [H]/N=C(\N)c1cnc(CN2CCCCCC2)s1.
What is the InChIKey of 2-(azepan-1-ylmethyl)-1,3-thiazole-5-carboximidamide?
The InChIKey is CNPOSSRCROBIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4S/c12-11(13)9-7-14-10(16-9)8-15-5-3-1-2-4-6-15/h7H,1-6,8H2,(H3,12,13).
What are the key properties of 2-(azepan-1-ylmethyl)-1,3-thiazole-5-carboximidamide?
2-(azepan-1-ylmethyl)-1,3-thiazole-5-carboximidamide has a molecular weight of 238.36 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylmethyl)-1,3-thiazole-5-carboximidamide is sourced from PubChem (CID 82425132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).