2-[1-(thiolan-3-ylmethylcarbamoylamino)cyclohexyl]acetic acid

C14H24N2O3S — CID 107297576

IUPAC2-[1-(thiolan-3-ylmethylcarbamoylamino)cyclohexyl]acetic acid
SMILESO=C(O)CC1(NC(=O)NCC2CCSC2)CCCCC1
InChIInChI=1S/C14H24N2O3S/c17-12(18)8-14(5-2-1-3-6-14)16-13(19)15-9-11-4-7-20-10-11/h11H,1-10H2,(H,17,18)(H2,15,16,19)
InChIKeyWMMINUYWHJVYFO-UHFFFAOYSA-N
MW300.42 g/mol
LogP2.22
Rot. Bonds5

About 2-[1-(thiolan-3-ylmethylcarbamoylamino)cyclohexyl]acetic acid

2-[1-(thiolan-3-ylmethylcarbamoylamino)cyclohexyl]acetic acid (PubChem CID 107297576) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is 2-[1-(thiolan-3-ylmethylcarbamoylamino)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-(thiolan-3-ylmethylcarbamoylamino)cyclohexyl]acetic acid
PubChem CID107297576
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Name2-[1-(thiolan-3-ylmethylcarbamoylamino)cyclohexyl]acetic acid
SMILESO=C(O)CC1(NC(=O)NCC2CCSC2)CCCCC1
InChIInChI=1S/C14H24N2O3S/c17-12(18)8-14(5-2-1-3-6-14)16-13(19)15-9-11-4-7-20-10-11/h11H,1-10H2,(H,17,18)(H2,15,16,19)
InChIKeyWMMINUYWHJVYFO-UHFFFAOYSA-N
XLogP2.22
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(thiolan-3-ylmethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 107297586
1-(aminomethyl)-N-(thiolan-3-ylmethyl)cyclohexane-1-carboxamide
CID 107296158
2-[1-(cyclohex-3-en-1-ylmethylcarbamoylamino)cyclobutyl]acetic acid
CID 79851850
2-[1-(2-cyclopentylethylcarbamoylamino)cyclopentyl]acetic acid
CID 64700859
1-amino-N-(thiolan-3-ylmethyl)cyclopropane-1-carboxamide
CID 107296095
2-[1-[(1-ethylpiperidin-4-yl)methylcarbamoylamino]cyclobutyl]acetic acid
CID 79842476
3-(thiolan-3-ylmethylcarbamoylamino)propanoic acid
CID 107297506
2-[1-(2-methylpropylcarbamoylamino)cyclohexyl]acetic acid
CID 64702378
1-propan-2-yl-3-(thiolan-3-ylmethyl)urea
CID 107295543
2-[1-(1-cyclopropylethylcarbamoylamino)cyclohexyl]acetic acid
CID 64700065
2-[1-[(2-methylcyclohexyl)methylcarbamoylamino]cyclobutyl]acetic acid
CID 79851384
1-cyclopropyl-3-(thiolan-3-ylmethyl)urea
CID 107295545

Frequently Asked Questions

What is the IUPAC name of 2-[1-(thiolan-3-ylmethylcarbamoylamino)cyclohexyl]acetic acid?
The IUPAC name of 2-[1-(thiolan-3-ylmethylcarbamoylamino)cyclohexyl]acetic acid (CID 107297576) is 2-[1-(thiolan-3-ylmethylcarbamoylamino)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-(thiolan-3-ylmethylcarbamoylamino)cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-(thiolan-3-ylmethylcarbamoylamino)cyclohexyl]acetic acid is O=C(O)CC1(NC(=O)NCC2CCSC2)CCCCC1.
What is the InChIKey of 2-[1-(thiolan-3-ylmethylcarbamoylamino)cyclohexyl]acetic acid?
The InChIKey is WMMINUYWHJVYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3S/c17-12(18)8-14(5-2-1-3-6-14)16-13(19)15-9-11-4-7-20-10-11/h11H,1-10H2,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[1-(thiolan-3-ylmethylcarbamoylamino)cyclohexyl]acetic acid?
2-[1-(thiolan-3-ylmethylcarbamoylamino)cyclohexyl]acetic acid has a molecular weight of 300.42 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(thiolan-3-ylmethylcarbamoylamino)cyclohexyl]acetic acid is sourced from PubChem (CID 107297576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).