(3R)-oxane-3-carbothioamide

C6H11NOS — CID 96581763

IUPAC(3R)-oxane-3-carbothioamide
SMILESNC(=S)[C@@H]1CCCOC1
InChIInChI=1S/C6H11NOS/c7-6(9)5-2-1-3-8-4-5/h5H,1-4H2,(H2,7,9)/t5-/m1/s1
InChIKeyJBSKGZNFFRJFSB-RXMQYKEDSA-N
MW145.23 g/mol
LogP0.70
Rot. Bonds1

About (3R)-oxane-3-carbothioamide

(3R)-oxane-3-carbothioamide (PubChem CID 96581763) has the molecular formula C6H11NOS and a molecular weight of 145.23 g/mol. Its IUPAC name is (3R)-oxane-3-carbothioamide.

Molecular Properties

Compound Name(3R)-oxane-3-carbothioamide
PubChem CID96581763
Molecular FormulaC6H11NOS
Molecular Weight145.23 g/mol
Exact Mass145.06
IUPAC Name(3R)-oxane-3-carbothioamide
SMILESNC(=S)[C@@H]1CCCOC1
InChIInChI=1S/C6H11NOS/c7-6(9)5-2-1-3-8-4-5/h5H,1-4H2,(H2,7,9)/t5-/m1/s1
InChIKeyJBSKGZNFFRJFSB-RXMQYKEDSA-N
XLogP0.70
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.23
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

oxane-3-carboxamide
CID 22714381
(3R)-oxane-3-carboxylic acid
CID 42554318
oxane-3-carbonyl oxane-3-carboperoxoate
CID 23083566
(3S)-3-prop-1-en-2-yloxane
CID 154017208
N-(3-amino-3-sulfanylidenepropyl)oxane-3-carboxamide
CID 63014889
(3R)-3-[(3S)-oxan-3-yl]oxane
CID 122223544
1-(oxan-3-yl)pyrrolidine-2-carbothioamide
CID 107134702
N-(2-amino-2-sulfanylideneethyl)-N-ethyloxane-3-carboxamide
CID 63014350
N-(3-amino-3-sulfanylidenepropyl)-N-(2-methylpropyl)oxane-3-carboxamide
CID 55151618
2-cyclopropyl-1-(oxan-3-yl)propan-1-one
CID 107138628
methyl (3R)-oxane-3-carboxylate
CID 86306897
2-bromo-1-(oxan-3-yl)ethanone
CID 75356444

Frequently Asked Questions

What is the IUPAC name of (3R)-oxane-3-carbothioamide?
The IUPAC name of (3R)-oxane-3-carbothioamide (CID 96581763) is (3R)-oxane-3-carbothioamide.
What is the SMILES notation for (3R)-oxane-3-carbothioamide?
The canonical SMILES for (3R)-oxane-3-carbothioamide is NC(=S)[C@@H]1CCCOC1.
What is the InChIKey of (3R)-oxane-3-carbothioamide?
The InChIKey is JBSKGZNFFRJFSB-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H11NOS/c7-6(9)5-2-1-3-8-4-5/h5H,1-4H2,(H2,7,9)/t5-/m1/s1.
What are the key properties of (3R)-oxane-3-carbothioamide?
(3R)-oxane-3-carbothioamide has a molecular weight of 145.23 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-oxane-3-carbothioamide is sourced from PubChem (CID 96581763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).