N'-cyclopentyl-7,7-dimethyl-1,4-thiazepane-4-carboximidamide

C13H25N3S — CID 107455922

IUPACN'-cyclopentyl-7,7-dimethyl-1,4-thiazepane-4-carboximidamide
SMILESCC1(C)CCN(/C(N)=N/C2CCCC2)CCS1
InChIInChI=1S/C13H25N3S/c1-13(2)7-8-16(9-10-17-13)12(14)15-11-5-3-4-6-11/h11H,3-10H2,1-2H3,(H2,14,15)
InChIKeyZPEHDXQFIYTNCZ-UHFFFAOYSA-N
MW255.43 g/mol
LogP2.46
Rot. Bonds1

About N'-cyclopentyl-7,7-dimethyl-1,4-thiazepane-4-carboximidamide

N'-cyclopentyl-7,7-dimethyl-1,4-thiazepane-4-carboximidamide (PubChem CID 107455922) has the molecular formula C13H25N3S and a molecular weight of 255.43 g/mol. Its IUPAC name is N'-cyclopentyl-7,7-dimethyl-1,4-thiazepane-4-carboximidamide.

Molecular Properties

Compound NameN'-cyclopentyl-7,7-dimethyl-1,4-thiazepane-4-carboximidamide
PubChem CID107455922
Molecular FormulaC13H25N3S
Molecular Weight255.43 g/mol
Exact Mass255.18
IUPAC NameN'-cyclopentyl-7,7-dimethyl-1,4-thiazepane-4-carboximidamide
SMILESCC1(C)CCN(/C(N)=N/C2CCCC2)CCS1
InChIInChI=1S/C13H25N3S/c1-13(2)7-8-16(9-10-17-13)12(14)15-11-5-3-4-6-11/h11H,3-10H2,1-2H3,(H2,14,15)
InChIKeyZPEHDXQFIYTNCZ-UHFFFAOYSA-N
XLogP2.46
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N'-cyclopentyl-7,7-dimethyl-1,4-thiazepane-4-carboximidamide?
The IUPAC name of N'-cyclopentyl-7,7-dimethyl-1,4-thiazepane-4-carboximidamide (CID 107455922) is N'-cyclopentyl-7,7-dimethyl-1,4-thiazepane-4-carboximidamide.
What is the SMILES notation for N'-cyclopentyl-7,7-dimethyl-1,4-thiazepane-4-carboximidamide?
The canonical SMILES for N'-cyclopentyl-7,7-dimethyl-1,4-thiazepane-4-carboximidamide is CC1(C)CCN(/C(N)=N/C2CCCC2)CCS1.
What is the InChIKey of N'-cyclopentyl-7,7-dimethyl-1,4-thiazepane-4-carboximidamide?
The InChIKey is ZPEHDXQFIYTNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3S/c1-13(2)7-8-16(9-10-17-13)12(14)15-11-5-3-4-6-11/h11H,3-10H2,1-2H3,(H2,14,15).
What are the key properties of N'-cyclopentyl-7,7-dimethyl-1,4-thiazepane-4-carboximidamide?
N'-cyclopentyl-7,7-dimethyl-1,4-thiazepane-4-carboximidamide has a molecular weight of 255.43 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclopentyl-7,7-dimethyl-1,4-thiazepane-4-carboximidamide is sourced from PubChem (CID 107455922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).