N-[1-(aminomethyl)-3-methylcyclohexyl]-1,1-dioxothiane-2-carboxamide

C14H26N2O3S — CID 104522501

IUPACN-[1-(aminomethyl)-3-methylcyclohexyl]-1,1-dioxothiane-2-carboxamide
SMILESCC1CCCC(CN)(NC(=O)C2CCCCS2(=O)=O)C1
InChIInChI=1S/C14H26N2O3S/c1-11-5-4-7-14(9-11,10-15)16-13(17)12-6-2-3-8-20(12,18)19/h11-12H,2-10,15H2,1H3,(H,16,17)
InChIKeySMLMXGZYFAMFHA-UHFFFAOYSA-N
MW302.44 g/mol
LogP0.98
Rot. Bonds3

About N-[1-(aminomethyl)-3-methylcyclohexyl]-1,1-dioxothiane-2-carboxamide

N-[1-(aminomethyl)-3-methylcyclohexyl]-1,1-dioxothiane-2-carboxamide (PubChem CID 104522501) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is N-[1-(aminomethyl)-3-methylcyclohexyl]-1,1-dioxothiane-2-carboxamide.

Molecular Properties

Compound NameN-[1-(aminomethyl)-3-methylcyclohexyl]-1,1-dioxothiane-2-carboxamide
PubChem CID104522501
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC NameN-[1-(aminomethyl)-3-methylcyclohexyl]-1,1-dioxothiane-2-carboxamide
SMILESCC1CCCC(CN)(NC(=O)C2CCCCS2(=O)=O)C1
InChIInChI=1S/C14H26N2O3S/c1-11-5-4-7-14(9-11,10-15)16-13(17)12-6-2-3-8-20(12,18)19/h11-12H,2-10,15H2,1H3,(H,16,17)
InChIKeySMLMXGZYFAMFHA-UHFFFAOYSA-N
XLogP0.98
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)-3-methylcyclohexyl]-1,1-dioxothiane-2-carboxamide?
The IUPAC name of N-[1-(aminomethyl)-3-methylcyclohexyl]-1,1-dioxothiane-2-carboxamide (CID 104522501) is N-[1-(aminomethyl)-3-methylcyclohexyl]-1,1-dioxothiane-2-carboxamide.
What is the SMILES notation for N-[1-(aminomethyl)-3-methylcyclohexyl]-1,1-dioxothiane-2-carboxamide?
The canonical SMILES for N-[1-(aminomethyl)-3-methylcyclohexyl]-1,1-dioxothiane-2-carboxamide is CC1CCCC(CN)(NC(=O)C2CCCCS2(=O)=O)C1.
What is the InChIKey of N-[1-(aminomethyl)-3-methylcyclohexyl]-1,1-dioxothiane-2-carboxamide?
The InChIKey is SMLMXGZYFAMFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-11-5-4-7-14(9-11,10-15)16-13(17)12-6-2-3-8-20(12,18)19/h11-12H,2-10,15H2,1H3,(H,16,17).
What are the key properties of N-[1-(aminomethyl)-3-methylcyclohexyl]-1,1-dioxothiane-2-carboxamide?
N-[1-(aminomethyl)-3-methylcyclohexyl]-1,1-dioxothiane-2-carboxamide has a molecular weight of 302.44 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)-3-methylcyclohexyl]-1,1-dioxothiane-2-carboxamide is sourced from PubChem (CID 104522501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).