1-carbamothioyl-N-(oxan-3-ylmethyl)cyclopentane-1-carboxamide

C13H22N2O2S — CID 55038004

IUPAC1-carbamothioyl-N-(oxan-3-ylmethyl)cyclopentane-1-carboxamide
SMILESNC(=S)C1(C(=O)NCC2CCCOC2)CCCC1
InChIInChI=1S/C13H22N2O2S/c14-11(18)13(5-1-2-6-13)12(16)15-8-10-4-3-7-17-9-10/h10H,1-9H2,(H2,14,18)(H,15,16)
InChIKeyCMYCDHLBPPPERP-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.38
Rot. Bonds4

About 1-carbamothioyl-N-(oxan-3-ylmethyl)cyclopentane-1-carboxamide

1-carbamothioyl-N-(oxan-3-ylmethyl)cyclopentane-1-carboxamide (PubChem CID 55038004) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 1-carbamothioyl-N-(oxan-3-ylmethyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(oxan-3-ylmethyl)cyclopentane-1-carboxamide
PubChem CID55038004
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name1-carbamothioyl-N-(oxan-3-ylmethyl)cyclopentane-1-carboxamide
SMILESNC(=S)C1(C(=O)NCC2CCCOC2)CCCC1
InChIInChI=1S/C13H22N2O2S/c14-11(18)13(5-1-2-6-13)12(16)15-8-10-4-3-7-17-9-10/h10H,1-9H2,(H2,14,18)(H,15,16)
InChIKeyCMYCDHLBPPPERP-UHFFFAOYSA-N
XLogP1.38
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.38
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 1-carbamothioyl-N-(oxan-3-ylmethyl)cyclopentane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(oxan-3-ylmethyl)cyclopentane-1-carboxamide (CID 55038004) is 1-carbamothioyl-N-(oxan-3-ylmethyl)cyclopentane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(oxan-3-ylmethyl)cyclopentane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(oxan-3-ylmethyl)cyclopentane-1-carboxamide is NC(=S)C1(C(=O)NCC2CCCOC2)CCCC1.
What is the InChIKey of 1-carbamothioyl-N-(oxan-3-ylmethyl)cyclopentane-1-carboxamide?
The InChIKey is CMYCDHLBPPPERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c14-11(18)13(5-1-2-6-13)12(16)15-8-10-4-3-7-17-9-10/h10H,1-9H2,(H2,14,18)(H,15,16).
What are the key properties of 1-carbamothioyl-N-(oxan-3-ylmethyl)cyclopentane-1-carboxamide?
1-carbamothioyl-N-(oxan-3-ylmethyl)cyclopentane-1-carboxamide has a molecular weight of 270.40 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(oxan-3-ylmethyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 55038004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).