1-(phenoxymethyl)cyclobutane-1-carbothioamide

C12H15NOS — CID 97033943

IUPAC1-(phenoxymethyl)cyclobutane-1-carbothioamide
SMILESNC(=S)C1(COc2ccccc2)CCC1
InChIInChI=1S/C12H15NOS/c13-11(15)12(7-4-8-12)9-14-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H2,13,15)
InChIKeyNRBXEACPLZEXLX-UHFFFAOYSA-N
MW221.33 g/mol
LogP2.52
Rot. Bonds4

About 1-(phenoxymethyl)cyclobutane-1-carbothioamide

1-(phenoxymethyl)cyclobutane-1-carbothioamide (PubChem CID 97033943) has the molecular formula C12H15NOS and a molecular weight of 221.33 g/mol. Its IUPAC name is 1-(phenoxymethyl)cyclobutane-1-carbothioamide.

Molecular Properties

Compound Name1-(phenoxymethyl)cyclobutane-1-carbothioamide
PubChem CID97033943
Molecular FormulaC12H15NOS
Molecular Weight221.33 g/mol
Exact Mass221.09
IUPAC Name1-(phenoxymethyl)cyclobutane-1-carbothioamide
SMILESNC(=S)C1(COc2ccccc2)CCC1
InChIInChI=1S/C12H15NOS/c13-11(15)12(7-4-8-12)9-14-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H2,13,15)
InChIKeyNRBXEACPLZEXLX-UHFFFAOYSA-N
XLogP2.52
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 52.52
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

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N-(1-carbamothioylcyclopentyl)-3-phenoxypropanamide
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1-[(4-phenylphenoxy)methyl]cyclopentan-1-ol
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1-[(4-chlorophenoxy)methyl]cyclohexane-1-carboxylic acid
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(3S)-3-(phenoxymethyl)piperidin-3-ol
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Frequently Asked Questions

What is the IUPAC name of 1-(phenoxymethyl)cyclobutane-1-carbothioamide?
The IUPAC name of 1-(phenoxymethyl)cyclobutane-1-carbothioamide (CID 97033943) is 1-(phenoxymethyl)cyclobutane-1-carbothioamide.
What is the SMILES notation for 1-(phenoxymethyl)cyclobutane-1-carbothioamide?
The canonical SMILES for 1-(phenoxymethyl)cyclobutane-1-carbothioamide is NC(=S)C1(COc2ccccc2)CCC1.
What is the InChIKey of 1-(phenoxymethyl)cyclobutane-1-carbothioamide?
The InChIKey is NRBXEACPLZEXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c13-11(15)12(7-4-8-12)9-14-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H2,13,15).
What are the key properties of 1-(phenoxymethyl)cyclobutane-1-carbothioamide?
1-(phenoxymethyl)cyclobutane-1-carbothioamide has a molecular weight of 221.33 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(phenoxymethyl)cyclobutane-1-carbothioamide is sourced from PubChem (CID 97033943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).