N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1,1-dioxothian-3-amine

C14H25NO2S — CID 103276802

IUPACN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1,1-dioxothian-3-amine
SMILESCC1=CC(C)CC(CNC2CCCS(=O)(=O)C2)C1
InChIInChI=1S/C14H25NO2S/c1-11-6-12(2)8-13(7-11)9-15-14-4-3-5-18(16,17)10-14/h6,11,13-15H,3-5,7-10H2,1-2H3
InChIKeyRPXSHBONVLMAAZ-UHFFFAOYSA-N
MW271.43 g/mol
LogP2.15
Rot. Bonds3

About N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1,1-dioxothian-3-amine

N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1,1-dioxothian-3-amine (PubChem CID 103276802) has the molecular formula C14H25NO2S and a molecular weight of 271.43 g/mol. Its IUPAC name is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1,1-dioxothian-3-amine
PubChem CID103276802
Molecular FormulaC14H25NO2S
Molecular Weight271.43 g/mol
Exact Mass271.16
IUPAC NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1,1-dioxothian-3-amine
SMILESCC1=CC(C)CC(CNC2CCCS(=O)(=O)C2)C1
InChIInChI=1S/C14H25NO2S/c1-11-6-12(2)8-13(7-11)9-15-14-4-3-5-18(16,17)10-14/h6,11,13-15H,3-5,7-10H2,1-2H3
InChIKeyRPXSHBONVLMAAZ-UHFFFAOYSA-N
XLogP2.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(3-methylcyclopentyl)methyl]-1,1-dioxothian-3-amine
CID 107411501
N-[(4-methylcyclohexyl)methyl]-1,1-dioxothian-3-amine
CID 63923240
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 103276855
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-ethylpiperidin-4-amine
CID 103276630
1,1-dioxo-N-(thian-4-ylmethyl)thian-3-amine
CID 115901039
N-[(3,3-difluorocyclopentyl)methyl]-1,1-dioxothian-3-amine
CID 114150616
1,1-dioxo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thian-3-amine
CID 79353196
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
CID 103276820
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-pyridin-2-ylpyrrolidin-3-amine
CID 119036320
N-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dioxothiolan-3-amine
CID 61057897
N-(2,2-difluoroethyl)-1,1-dioxothian-3-amine
CID 63922755
N-[(4-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 63910450

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1,1-dioxothian-3-amine (CID 103276802) is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1,1-dioxothian-3-amine is CC1=CC(C)CC(CNC2CCCS(=O)(=O)C2)C1.
What is the InChIKey of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1,1-dioxothian-3-amine?
The InChIKey is RPXSHBONVLMAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2S/c1-11-6-12(2)8-13(7-11)9-15-14-4-3-5-18(16,17)10-14/h6,11,13-15H,3-5,7-10H2,1-2H3.
What are the key properties of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1,1-dioxothian-3-amine?
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1,1-dioxothian-3-amine has a molecular weight of 271.43 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 103276802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).