4-(aminomethyl)-N-cycloheptyl-N-methyl-1,1-dioxothian-4-amine

C14H28N2O2S — CID 54982817

IUPAC4-(aminomethyl)-N-cycloheptyl-N-methyl-1,1-dioxothian-4-amine
SMILESCN(C1CCCCCC1)C1(CN)CCS(=O)(=O)CC1
InChIInChI=1S/C14H28N2O2S/c1-16(13-6-4-2-3-5-7-13)14(12-15)8-10-19(17,18)11-9-14/h13H,2-12,15H2,1H3
InChIKeyLWKHIMWBOJPZGO-UHFFFAOYSA-N
MW288.46 g/mol
LogP1.55
Rot. Bonds3

About 4-(aminomethyl)-N-cycloheptyl-N-methyl-1,1-dioxothian-4-amine

4-(aminomethyl)-N-cycloheptyl-N-methyl-1,1-dioxothian-4-amine (PubChem CID 54982817) has the molecular formula C14H28N2O2S and a molecular weight of 288.46 g/mol. Its IUPAC name is 4-(aminomethyl)-N-cycloheptyl-N-methyl-1,1-dioxothian-4-amine.

Molecular Properties

Compound Name4-(aminomethyl)-N-cycloheptyl-N-methyl-1,1-dioxothian-4-amine
PubChem CID54982817
Molecular FormulaC14H28N2O2S
Molecular Weight288.46 g/mol
Exact Mass288.19
IUPAC Name4-(aminomethyl)-N-cycloheptyl-N-methyl-1,1-dioxothian-4-amine
SMILESCN(C1CCCCCC1)C1(CN)CCS(=O)(=O)CC1
InChIInChI=1S/C14H28N2O2S/c1-16(13-6-4-2-3-5-7-13)14(12-15)8-10-19(17,18)11-9-14/h13H,2-12,15H2,1H3
InChIKeyLWKHIMWBOJPZGO-UHFFFAOYSA-N
XLogP1.55
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-cycloheptyl-N-methyl-1,1-dioxothian-4-amine?
The IUPAC name of 4-(aminomethyl)-N-cycloheptyl-N-methyl-1,1-dioxothian-4-amine (CID 54982817) is 4-(aminomethyl)-N-cycloheptyl-N-methyl-1,1-dioxothian-4-amine.
What is the SMILES notation for 4-(aminomethyl)-N-cycloheptyl-N-methyl-1,1-dioxothian-4-amine?
The canonical SMILES for 4-(aminomethyl)-N-cycloheptyl-N-methyl-1,1-dioxothian-4-amine is CN(C1CCCCCC1)C1(CN)CCS(=O)(=O)CC1.
What is the InChIKey of 4-(aminomethyl)-N-cycloheptyl-N-methyl-1,1-dioxothian-4-amine?
The InChIKey is LWKHIMWBOJPZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2S/c1-16(13-6-4-2-3-5-7-13)14(12-15)8-10-19(17,18)11-9-14/h13H,2-12,15H2,1H3.
What are the key properties of 4-(aminomethyl)-N-cycloheptyl-N-methyl-1,1-dioxothian-4-amine?
4-(aminomethyl)-N-cycloheptyl-N-methyl-1,1-dioxothian-4-amine has a molecular weight of 288.46 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-cycloheptyl-N-methyl-1,1-dioxothian-4-amine is sourced from PubChem (CID 54982817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).