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

C12H22N2O3S — CID 81038544

IUPAC4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexane-1-carboxamide
SMILESNC1CCC(C(=O)NCC2CCCS2(=O)=O)CC1
InChIInChI=1S/C12H22N2O3S/c13-10-5-3-9(4-6-10)12(15)14-8-11-2-1-7-18(11,16)17/h9-11H,1-8,13H2,(H,14,15)
InChIKeyHTWNQRWAMWWYMK-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.20
Rot. Bonds3

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

4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 81038544) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexane-1-carboxamide
PubChem CID81038544
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexane-1-carboxamide
SMILESNC1CCC(C(=O)NCC2CCCS2(=O)=O)CC1
InChIInChI=1S/C12H22N2O3S/c13-10-5-3-9(4-6-10)12(15)14-8-11-2-1-7-18(11,16)17/h9-11H,1-8,13H2,(H,14,15)
InChIKeyHTWNQRWAMWWYMK-UHFFFAOYSA-N
XLogP0.20
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexane-1-carboxamide
CID 81038381
3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 81039400
(2S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]piperidine-2-carboxamide
CID 124592544
N-[(1,1-dioxothiolan-2-yl)methyl]-2-sulfanylacetamide
CID 81046326
ethyl N-[(1,1-dioxothiolan-2-yl)methyl]carbamate
CID 81046471
N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide
CID 81039292
6-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 81039281
(2S)-2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]butanamide
CID 81039235
2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-1-methylcyclopentane-1-carboxamide
CID 82768186
2-cyclohexyl-N-[(1,1-dioxothian-2-yl)methyl]cyclopropane-1-carboxamide
CID 127818138
(2R)-2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-3,3-dimethylbutanamide
CID 103930251
N-[(3-aminocyclobutyl)methyl]cyclopropanecarboxamide
CID 66004927

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexane-1-carboxamide (CID 81038544) is 4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexane-1-carboxamide is NC1CCC(C(=O)NCC2CCCS2(=O)=O)CC1.
What is the InChIKey of 4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexane-1-carboxamide?
The InChIKey is HTWNQRWAMWWYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c13-10-5-3-9(4-6-10)12(15)14-8-11-2-1-7-18(11,16)17/h9-11H,1-8,13H2,(H,14,15).
What are the key properties of 4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexane-1-carboxamide?
4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 274.39 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 81038544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).