1-(oxan-3-yl)pyrrolidine-2-carbothioamide

C10H18N2OS — CID 107134702

IUPAC1-(oxan-3-yl)pyrrolidine-2-carbothioamide
SMILESNC(=S)C1CCCN1C1CCCOC1
InChIInChI=1S/C10H18N2OS/c11-10(14)9-4-1-5-12(9)8-3-2-6-13-7-8/h8-9H,1-7H2,(H2,11,14)
InChIKeyKBMKEWRHWCNADU-UHFFFAOYSA-N
MW214.33 g/mol
LogP0.92
Rot. Bonds2

About 1-(oxan-3-yl)pyrrolidine-2-carbothioamide

1-(oxan-3-yl)pyrrolidine-2-carbothioamide (PubChem CID 107134702) has the molecular formula C10H18N2OS and a molecular weight of 214.33 g/mol. Its IUPAC name is 1-(oxan-3-yl)pyrrolidine-2-carbothioamide.

Molecular Properties

Compound Name1-(oxan-3-yl)pyrrolidine-2-carbothioamide
PubChem CID107134702
Molecular FormulaC10H18N2OS
Molecular Weight214.33 g/mol
Exact Mass214.11
IUPAC Name1-(oxan-3-yl)pyrrolidine-2-carbothioamide
SMILESNC(=S)C1CCCN1C1CCCOC1
InChIInChI=1S/C10H18N2OS/c11-10(14)9-4-1-5-12(9)8-3-2-6-13-7-8/h8-9H,1-7H2,(H2,11,14)
InChIKeyKBMKEWRHWCNADU-UHFFFAOYSA-N
XLogP0.92
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 50.92
H-Bond Donors ≤ 51
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-(oxan-3-yl)pyrrolidine-2-carbothioamide?
The IUPAC name of 1-(oxan-3-yl)pyrrolidine-2-carbothioamide (CID 107134702) is 1-(oxan-3-yl)pyrrolidine-2-carbothioamide.
What is the SMILES notation for 1-(oxan-3-yl)pyrrolidine-2-carbothioamide?
The canonical SMILES for 1-(oxan-3-yl)pyrrolidine-2-carbothioamide is NC(=S)C1CCCN1C1CCCOC1.
What is the InChIKey of 1-(oxan-3-yl)pyrrolidine-2-carbothioamide?
The InChIKey is KBMKEWRHWCNADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2OS/c11-10(14)9-4-1-5-12(9)8-3-2-6-13-7-8/h8-9H,1-7H2,(H2,11,14).
What are the key properties of 1-(oxan-3-yl)pyrrolidine-2-carbothioamide?
1-(oxan-3-yl)pyrrolidine-2-carbothioamide has a molecular weight of 214.33 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-3-yl)pyrrolidine-2-carbothioamide is sourced from PubChem (CID 107134702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).