N-[(4-methylcyclohexyl)methyl]-1,1-dioxothian-3-amine

C13H25NO2S — CID 63923240

IUPACN-[(4-methylcyclohexyl)methyl]-1,1-dioxothian-3-amine
SMILESCC1CCC(CNC2CCCS(=O)(=O)C2)CC1
InChIInChI=1S/C13H25NO2S/c1-11-4-6-12(7-5-11)9-14-13-3-2-8-17(15,16)10-13/h11-14H,2-10H2,1H3
InChIKeyJTLXMGYXJXGTSF-UHFFFAOYSA-N
MW259.41 g/mol
LogP1.98
Rot. Bonds3

About N-[(4-methylcyclohexyl)methyl]-1,1-dioxothian-3-amine

N-[(4-methylcyclohexyl)methyl]-1,1-dioxothian-3-amine (PubChem CID 63923240) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is N-[(4-methylcyclohexyl)methyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[(4-methylcyclohexyl)methyl]-1,1-dioxothian-3-amine
PubChem CID63923240
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC NameN-[(4-methylcyclohexyl)methyl]-1,1-dioxothian-3-amine
SMILESCC1CCC(CNC2CCCS(=O)(=O)C2)CC1
InChIInChI=1S/C13H25NO2S/c1-11-4-6-12(7-5-11)9-14-13-3-2-8-17(15,16)10-13/h11-14H,2-10H2,1H3
InChIKeyJTLXMGYXJXGTSF-UHFFFAOYSA-N
XLogP1.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-methylcyclopentyl)methyl]-1,1-dioxothian-3-amine
CID 107411501
1,1-dioxo-N-(thian-4-ylmethyl)thian-3-amine
CID 115901039
1,1-dioxo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thian-3-amine
CID 79353196
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1,1-dioxothian-3-amine
CID 103276802
N-[(3,3-difluorocyclopentyl)methyl]-1,1-dioxothian-3-amine
CID 114150616
N-(cyclopropylmethyl)-4-methylcyclohexan-1-amine
CID 43190640
N-[(1,1-dioxothiolan-3-yl)methyl]-1,1-dioxothiolan-3-amine
CID 61057897
N-nonyl-1,1-dioxothian-3-amine
CID 63923728
N-(2,2-dimethoxyethyl)-1,1-dioxothian-3-amine
CID 63923418
N-(cyclobutylmethyl)-4-methylcycloheptan-1-amine
CID 65081336
N-(1,1-dioxothian-3-yl)-N',N'-dimethylethane-1,2-diamine
CID 63909084
N-[(3-aminocyclopentyl)methyl]-1,1-dioxothiolan-3-amine
CID 105491866

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylcyclohexyl)methyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[(4-methylcyclohexyl)methyl]-1,1-dioxothian-3-amine (CID 63923240) is N-[(4-methylcyclohexyl)methyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[(4-methylcyclohexyl)methyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[(4-methylcyclohexyl)methyl]-1,1-dioxothian-3-amine is CC1CCC(CNC2CCCS(=O)(=O)C2)CC1.
What is the InChIKey of N-[(4-methylcyclohexyl)methyl]-1,1-dioxothian-3-amine?
The InChIKey is JTLXMGYXJXGTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-11-4-6-12(7-5-11)9-14-13-3-2-8-17(15,16)10-13/h11-14H,2-10H2,1H3.
What are the key properties of N-[(4-methylcyclohexyl)methyl]-1,1-dioxothian-3-amine?
N-[(4-methylcyclohexyl)methyl]-1,1-dioxothian-3-amine has a molecular weight of 259.41 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylcyclohexyl)methyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 63923240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).