4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-N'-hydroxybenzenecarboximidamide

C15H21N3O2S — CID 107457765

IUPAC4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-N'-hydroxybenzenecarboximidamide
SMILESCC1(C)CCN(C(=O)c2ccc(/C(N)=N/O)cc2)CCS1
InChIInChI=1S/C15H21N3O2S/c1-15(2)7-8-18(9-10-21-15)14(19)12-5-3-11(4-6-12)13(16)17-20/h3-6,20H,7-10H2,1-2H3,(H2,16,17)
InChIKeyUOUBJCDJTGXLMN-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.14
Rot. Bonds2

About 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-N'-hydroxybenzenecarboximidamide

4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-N'-hydroxybenzenecarboximidamide (PubChem CID 107457765) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-N'-hydroxybenzenecarboximidamide
PubChem CID107457765
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-N'-hydroxybenzenecarboximidamide
SMILESCC1(C)CCN(C(=O)c2ccc(/C(N)=N/O)cc2)CCS1
InChIInChI=1S/C15H21N3O2S/c1-15(2)7-8-18(9-10-21-15)14(19)12-5-3-11(4-6-12)13(16)17-20/h3-6,20H,7-10H2,1-2H3,(H2,16,17)
InChIKeyUOUBJCDJTGXLMN-UHFFFAOYSA-N
XLogP2.14
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.14
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-amino-4-methylphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107452508
3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)benzenecarbothioamide
CID 107455050
(7,7-dimethyl-1,4-thiazepan-4-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 107300756
(6-bromo-3-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107300795
4-(4-ethylpiperazine-1-carbonyl)-N'-hydroxybenzenecarboximidamide
CID 43333210
4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid
CID 107457873
4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1-methylpyridin-2-one
CID 107300658
[4-(aminomethyl)phenyl]-(2,2-dimethylthiomorpholin-4-yl)methanone;hydrochloride
CID 119328217
N'-hydroxy-3-(4-hydroxy-4-methylpiperidine-1-carbonyl)benzenecarboximidamide
CID 81108849
5-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)furan-2-carboxylic acid
CID 107457887
N'-hydroxy-4-(4-methoxypiperidine-1-carbonyl)benzenecarboximidamide
CID 43373259
6-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid
CID 107457863

Frequently Asked Questions

What is the IUPAC name of 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-N'-hydroxybenzenecarboximidamide (CID 107457765) is 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-N'-hydroxybenzenecarboximidamide is CC1(C)CCN(C(=O)c2ccc(/C(N)=N/O)cc2)CCS1.
What is the InChIKey of 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-N'-hydroxybenzenecarboximidamide?
The InChIKey is UOUBJCDJTGXLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-15(2)7-8-18(9-10-21-15)14(19)12-5-3-11(4-6-12)13(16)17-20/h3-6,20H,7-10H2,1-2H3,(H2,16,17).
What are the key properties of 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-N'-hydroxybenzenecarboximidamide?
4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-N'-hydroxybenzenecarboximidamide has a molecular weight of 307.42 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 107457765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).