N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]thiolane-2-carboxamide

C12H21N3O2S — CID 77021518

IUPACN-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]thiolane-2-carboxamide
SMILESNC(=NO)C1(NC(=O)C2CCCS2)CCCCC1
InChIInChI=1S/C12H21N3O2S/c13-11(15-17)12(6-2-1-3-7-12)14-10(16)9-5-4-8-18-9/h9,17H,1-8H2,(H2,13,15)(H,14,16)
InChIKeyMHFKZJMUNGTSJG-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.45
Rot. Bonds3

About N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]thiolane-2-carboxamide

N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]thiolane-2-carboxamide (PubChem CID 77021518) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]thiolane-2-carboxamide.

Molecular Properties

Compound NameN-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]thiolane-2-carboxamide
PubChem CID77021518
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC NameN-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]thiolane-2-carboxamide
SMILESNC(=NO)C1(NC(=O)C2CCCS2)CCCCC1
InChIInChI=1S/C12H21N3O2S/c13-11(15-17)12(6-2-1-3-7-12)14-10(16)9-5-4-8-18-9/h9,17H,1-8H2,(H2,13,15)(H,14,16)
InChIKeyMHFKZJMUNGTSJG-UHFFFAOYSA-N
XLogP1.45
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(N'-hydroxycarbamimidoyl)cyclopentyl]thiane-2-carboxamide
CID 80596644
N-(1-carbamothioylcyclohexyl)thiane-2-carboxamide
CID 80593957
N-[1-(N'-hydroxycarbamimidoyl)cyclopentyl]-2,2-dimethylcyclohexane-1-carboxamide
CID 107182731
N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]oxane-3-carboxamide
CID 76982149
2-cyclopropyl-N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]acetamide
CID 76909881
3-(thiolane-2-carbonylamino)oxolane-3-carboxylic acid
CID 64890928
N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]azepane-1-carboxamide
CID 79152834
4,4,4-trifluoro-N-[1-(N'-hydroxycarbamimidoyl)cycloheptyl]butanamide
CID 77099659
N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 77136013
N-[3-(N'-hydroxycarbamimidoyl)pentan-3-yl]thiolane-2-carboxamide
CID 77021679
N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]-2,2-dimethylcyclopentane-1-carboxamide
CID 107182737
1-[(thiolane-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 113309618

Frequently Asked Questions

What is the IUPAC name of N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]thiolane-2-carboxamide?
The IUPAC name of N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]thiolane-2-carboxamide (CID 77021518) is N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]thiolane-2-carboxamide.
What is the SMILES notation for N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]thiolane-2-carboxamide?
The canonical SMILES for N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]thiolane-2-carboxamide is NC(=NO)C1(NC(=O)C2CCCS2)CCCCC1.
What is the InChIKey of N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]thiolane-2-carboxamide?
The InChIKey is MHFKZJMUNGTSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c13-11(15-17)12(6-2-1-3-7-12)14-10(16)9-5-4-8-18-9/h9,17H,1-8H2,(H2,13,15)(H,14,16).
What are the key properties of N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]thiolane-2-carboxamide?
N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]thiolane-2-carboxamide has a molecular weight of 271.39 g/mol, XLogP of 1.45, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]thiolane-2-carboxamide is sourced from PubChem (CID 77021518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).