4-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]benzenecarboximidamide

C16H23N3OS — CID 79902467

IUPAC4-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)C2CCOC3(CCSC3)C2)cc1
InChIInChI=1S/C16H23N3OS/c1-19(13-4-2-12(3-5-13)15(17)18)14-6-8-20-16(10-14)7-9-21-11-16/h2-5,14H,6-11H2,1H3,(H3,17,18)
InChIKeyLXKFIONFHGXPAL-UHFFFAOYSA-N
MW305.45 g/mol
LogP2.46
Rot. Bonds3

About 4-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]benzenecarboximidamide

4-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]benzenecarboximidamide (PubChem CID 79902467) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 4-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]benzenecarboximidamide
PubChem CID79902467
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name4-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)C2CCOC3(CCSC3)C2)cc1
InChIInChI=1S/C16H23N3OS/c1-19(13-4-2-12(3-5-13)15(17)18)14-6-8-20-16(10-14)7-9-21-11-16/h2-5,14H,6-11H2,1H3,(H3,17,18)
InChIKeyLXKFIONFHGXPAL-UHFFFAOYSA-N
XLogP2.46
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.46
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'}

Analyze 4-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2,6-dioxaspiro[4.5]decan-9-yl(methyl)amino]benzenecarboximidamide
CID 79902462
N',2,2-trimethyl-N'-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propane-1,3-diamine
CID 79900624
4-[(3,5-dimethylcyclohexyl)-methylamino]benzenecarboximidamide
CID 64736917
2-methyl-2-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanoic acid
CID 79894518
3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)-3-N-propylbenzene-1,3-diamine
CID 79898753
3-N-methyl-3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butane-1,3-diamine
CID 79897829
N-methyl-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)azepan-4-amine
CID 107173436
2-[ethyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]ethanol
CID 79919525
1-[4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfanyl)phenyl]ethanone
CID 79923079
(2,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanone
CID 115788211
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79900011
4-methyl-3-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)benzoic acid
CID 79898978

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]benzenecarboximidamide?
The IUPAC name of 4-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]benzenecarboximidamide (CID 79902467) is 4-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]benzenecarboximidamide.
What is the SMILES notation for 4-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]benzenecarboximidamide?
The canonical SMILES for 4-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(C)C2CCOC3(CCSC3)C2)cc1.
What is the InChIKey of 4-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]benzenecarboximidamide?
The InChIKey is LXKFIONFHGXPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-19(13-4-2-12(3-5-13)15(17)18)14-6-8-20-16(10-14)7-9-21-11-16/h2-5,14H,6-11H2,1H3,(H3,17,18).
What are the key properties of 4-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]benzenecarboximidamide?
4-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]benzenecarboximidamide has a molecular weight of 305.45 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]benzenecarboximidamide is sourced from PubChem (CID 79902467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).