3-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxypyridine-4-carboximidamide

C13H19ClN4OS — CID 136905770

IUPAC3-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxypyridine-4-carboximidamide
SMILESCC1(C)CCN(c2nccc(/C(N)=N/O)c2Cl)CCS1
InChIInChI=1S/C13H19ClN4OS/c1-13(2)4-6-18(7-8-20-13)12-10(14)9(3-5-16-12)11(15)17-19/h3,5,19H,4,6-8H2,1-2H3,(H2,15,17)
InChIKeyCQAZWGNETCGJQC-UHFFFAOYSA-N
MW314.84 g/mol
LogP2.55
Rot. Bonds2

About 3-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxypyridine-4-carboximidamide

3-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxypyridine-4-carboximidamide (PubChem CID 136905770) has the molecular formula C13H19ClN4OS and a molecular weight of 314.84 g/mol. Its IUPAC name is 3-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxypyridine-4-carboximidamide.

Molecular Properties

Compound Name3-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxypyridine-4-carboximidamide
PubChem CID136905770
Molecular FormulaC13H19ClN4OS
Molecular Weight314.84 g/mol
Exact Mass314.10
IUPAC Name3-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxypyridine-4-carboximidamide
SMILESCC1(C)CCN(c2nccc(/C(N)=N/O)c2Cl)CCS1
InChIInChI=1S/C13H19ClN4OS/c1-13(2)4-6-18(7-8-20-13)12-10(14)9(3-5-16-12)11(15)17-19/h3,5,19H,4,6-8H2,1-2H3,(H2,15,17)
InChIKeyCQAZWGNETCGJQC-UHFFFAOYSA-N
XLogP2.55
TPSA74.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxypyridine-4-carboximidamide?
The IUPAC name of 3-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxypyridine-4-carboximidamide (CID 136905770) is 3-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxypyridine-4-carboximidamide.
What is the SMILES notation for 3-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxypyridine-4-carboximidamide?
The canonical SMILES for 3-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxypyridine-4-carboximidamide is CC1(C)CCN(c2nccc(/C(N)=N/O)c2Cl)CCS1.
What is the InChIKey of 3-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxypyridine-4-carboximidamide?
The InChIKey is CQAZWGNETCGJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4OS/c1-13(2)4-6-18(7-8-20-13)12-10(14)9(3-5-16-12)11(15)17-19/h3,5,19H,4,6-8H2,1-2H3,(H2,15,17).
What are the key properties of 3-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxypyridine-4-carboximidamide?
3-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxypyridine-4-carboximidamide has a molecular weight of 314.84 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N'-hydroxypyridine-4-carboximidamide is sourced from PubChem (CID 136905770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).