4-(thiolan-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid

C12H20N2O3S — CID 103064077

IUPAC4-(thiolan-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)NC1CCSC1
InChIInChI=1S/C12H20N2O3S/c15-11(16)8-1-3-9(4-2-8)13-12(17)14-10-5-6-18-7-10/h8-10H,1-7H2,(H,15,16)(H2,13,14,17)
InChIKeyWDNVIZFJVDFNGB-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.43
Rot. Bonds3

About 4-(thiolan-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid

4-(thiolan-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid (PubChem CID 103064077) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 4-(thiolan-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(thiolan-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid
PubChem CID103064077
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name4-(thiolan-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)NC1CCSC1
InChIInChI=1S/C12H20N2O3S/c15-11(16)8-1-3-9(4-2-8)13-12(17)14-10-5-6-18-7-10/h8-10H,1-7H2,(H,15,16)(H2,13,14,17)
InChIKeyWDNVIZFJVDFNGB-UHFFFAOYSA-N
XLogP1.43
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(thiolan-3-ylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 103064106
4-[(thiolan-3-ylamino)methyl]cyclohexane-1-carboxylic acid
CID 79532658
N-cyclopropylthiolane-3-carboxamide
CID 64591320
1-(thiolan-3-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 103064370
4-[[(3S)-oxolan-3-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 166261092
2-(thiolan-3-ylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103062497
1-phenyl-3-(thiolan-3-yl)urea
CID 2805565
4-[[(1S,2R)-2-(hydroxymethyl)cyclopentyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122024567
4-methyl-4-(thiolan-3-ylcarbamoylamino)pentanoic acid
CID 103063967
4-[(2-propylcyclopropyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 114111471
4-[(2,4-dimethylcyclohexyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63997378
5-(thiolan-3-ylcarbamoyl)oxolane-2-carboxylic acid
CID 103062485

Frequently Asked Questions

What is the IUPAC name of 4-(thiolan-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(thiolan-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid (CID 103064077) is 4-(thiolan-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(thiolan-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(thiolan-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid is O=C(NC1CCC(C(=O)O)CC1)NC1CCSC1.
What is the InChIKey of 4-(thiolan-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is WDNVIZFJVDFNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c15-11(16)8-1-3-9(4-2-8)13-12(17)14-10-5-6-18-7-10/h8-10H,1-7H2,(H,15,16)(H2,13,14,17).
What are the key properties of 4-(thiolan-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid?
4-(thiolan-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 272.37 g/mol, XLogP of 1.43, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thiolan-3-ylcarbamoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 103064077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).