4-(aminomethyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexane-1-carboxamide

C13H24N2O3S — CID 81038381

IUPAC4-(aminomethyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)NCC2CCCS2(=O)=O)CC1
InChIInChI=1S/C13H24N2O3S/c14-8-10-3-5-11(6-4-10)13(16)15-9-12-2-1-7-19(12,17)18/h10-12H,1-9,14H2,(H,15,16)
InChIKeyJQAZWQOMCYOLOC-UHFFFAOYSA-N
MW288.41 g/mol
LogP0.44
Rot. Bonds4

About 4-(aminomethyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 81038381) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexane-1-carboxamide
PubChem CID81038381
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name4-(aminomethyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)NCC2CCCS2(=O)=O)CC1
InChIInChI=1S/C13H24N2O3S/c14-8-10-3-5-11(6-4-10)13(16)15-9-12-2-1-7-19(12,17)18/h10-12H,1-9,14H2,(H,15,16)
InChIKeyJQAZWQOMCYOLOC-UHFFFAOYSA-N
XLogP0.44
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexane-1-carboxamide
CID 81038544
4-(aminomethyl)-N-[2-(cyclopropanecarbonylamino)ethyl]cyclohexane-1-carboxamide
CID 104963779
4-(aminomethyl)-N-[(4-ethylcyclohexyl)methyl]cyclohexane-1-carboxamide
CID 62807115
(2S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]piperidine-2-carboxamide
CID 124592544
3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 81039400
N-[(1,1-dioxothiolan-2-yl)methyl]-2-sulfanylacetamide
CID 81046326
ethyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate
CID 81046471
(1,1-dioxothiolan-2-yl)methanamine
CID 55289628
N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide
CID 81039292
4-(aminomethyl)-N-(thiolan-3-ylmethyl)cyclohexane-1-carboxamide
CID 107295920
N-[(1,1-dioxothiolan-2-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 81042530
6-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 81039281

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexane-1-carboxamide (CID 81038381) is 4-(aminomethyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexane-1-carboxamide is NCC1CCC(C(=O)NCC2CCCS2(=O)=O)CC1.
What is the InChIKey of 4-(aminomethyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexane-1-carboxamide?
The InChIKey is JQAZWQOMCYOLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c14-8-10-3-5-11(6-4-10)13(16)15-9-12-2-1-7-19(12,17)18/h10-12H,1-9,14H2,(H,15,16).
What are the key properties of 4-(aminomethyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexane-1-carboxamide?
4-(aminomethyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 288.41 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 81038381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).