N-(1-carbamothioylcyclooctyl)oxolane-2-carboxamide

C14H24N2O2S — CID 61122175

IUPACN-(1-carbamothioylcyclooctyl)oxolane-2-carboxamide
SMILESNC(=S)C1(NC(=O)C2CCCO2)CCCCCCC1
InChIInChI=1S/C14H24N2O2S/c15-13(19)14(8-4-2-1-3-5-9-14)16-12(17)11-7-6-10-18-11/h11H,1-10H2,(H2,15,19)(H,16,17)
InChIKeyDTIYYHRLAHOJKM-UHFFFAOYSA-N
MW284.43 g/mol
LogP2.05
Rot. Bonds3

About N-(1-carbamothioylcyclooctyl)oxolane-2-carboxamide

N-(1-carbamothioylcyclooctyl)oxolane-2-carboxamide (PubChem CID 61122175) has the molecular formula C14H24N2O2S and a molecular weight of 284.43 g/mol. Its IUPAC name is N-(1-carbamothioylcyclooctyl)oxolane-2-carboxamide.

Molecular Properties

Compound NameN-(1-carbamothioylcyclooctyl)oxolane-2-carboxamide
PubChem CID61122175
Molecular FormulaC14H24N2O2S
Molecular Weight284.43 g/mol
Exact Mass284.16
IUPAC NameN-(1-carbamothioylcyclooctyl)oxolane-2-carboxamide
SMILESNC(=S)C1(NC(=O)C2CCCO2)CCCCCCC1
InChIInChI=1S/C14H24N2O2S/c15-13(19)14(8-4-2-1-3-5-9-14)16-12(17)11-7-6-10-18-11/h11H,1-10H2,(H2,15,19)(H,16,17)
InChIKeyDTIYYHRLAHOJKM-UHFFFAOYSA-N
XLogP2.05
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-carbamothioylcyclooctyl)oxolane-2-carboxamide?
The IUPAC name of N-(1-carbamothioylcyclooctyl)oxolane-2-carboxamide (CID 61122175) is N-(1-carbamothioylcyclooctyl)oxolane-2-carboxamide.
What is the SMILES notation for N-(1-carbamothioylcyclooctyl)oxolane-2-carboxamide?
The canonical SMILES for N-(1-carbamothioylcyclooctyl)oxolane-2-carboxamide is NC(=S)C1(NC(=O)C2CCCO2)CCCCCCC1.
What is the InChIKey of N-(1-carbamothioylcyclooctyl)oxolane-2-carboxamide?
The InChIKey is DTIYYHRLAHOJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2S/c15-13(19)14(8-4-2-1-3-5-9-14)16-12(17)11-7-6-10-18-11/h11H,1-10H2,(H2,15,19)(H,16,17).
What are the key properties of N-(1-carbamothioylcyclooctyl)oxolane-2-carboxamide?
N-(1-carbamothioylcyclooctyl)oxolane-2-carboxamide has a molecular weight of 284.43 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamothioylcyclooctyl)oxolane-2-carboxamide is sourced from PubChem (CID 61122175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).