N-methyl-N-(oxan-4-yl)-2,1,3-benzoxadiazole-5-carbothioamide

C13H15N3O2S — CID 25102954

IUPACN-methyl-N-(oxan-4-yl)-2,1,3-benzoxadiazole-5-carbothioamide
SMILESCN(C(=S)c1ccc2nonc2c1)C1CCOCC1
InChIInChI=1S/C13H15N3O2S/c1-16(10-4-6-17-7-5-10)13(19)9-2-3-11-12(8-9)15-18-14-11/h2-3,8,10H,4-7H2,1H3
InChIKeyNNXBTYWGEWIFRF-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.01
Rot. Bonds2

About N-methyl-N-(oxan-4-yl)-2,1,3-benzoxadiazole-5-carbothioamide

N-methyl-N-(oxan-4-yl)-2,1,3-benzoxadiazole-5-carbothioamide (PubChem CID 25102954) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is N-methyl-N-(oxan-4-yl)-2,1,3-benzoxadiazole-5-carbothioamide.

Molecular Properties

Compound NameN-methyl-N-(oxan-4-yl)-2,1,3-benzoxadiazole-5-carbothioamide
PubChem CID25102954
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC NameN-methyl-N-(oxan-4-yl)-2,1,3-benzoxadiazole-5-carbothioamide
SMILESCN(C(=S)c1ccc2nonc2c1)C1CCOCC1
InChIInChI=1S/C13H15N3O2S/c1-16(10-4-6-17-7-5-10)13(19)9-2-3-11-12(8-9)15-18-14-11/h2-3,8,10H,4-7H2,1H3
InChIKeyNNXBTYWGEWIFRF-UHFFFAOYSA-N
XLogP2.01
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-N-(oxan-4-yl)-2,1,3-benzoxadiazole-5-carbothioamide?
The IUPAC name of N-methyl-N-(oxan-4-yl)-2,1,3-benzoxadiazole-5-carbothioamide (CID 25102954) is N-methyl-N-(oxan-4-yl)-2,1,3-benzoxadiazole-5-carbothioamide.
What is the SMILES notation for N-methyl-N-(oxan-4-yl)-2,1,3-benzoxadiazole-5-carbothioamide?
The canonical SMILES for N-methyl-N-(oxan-4-yl)-2,1,3-benzoxadiazole-5-carbothioamide is CN(C(=S)c1ccc2nonc2c1)C1CCOCC1.
What is the InChIKey of N-methyl-N-(oxan-4-yl)-2,1,3-benzoxadiazole-5-carbothioamide?
The InChIKey is NNXBTYWGEWIFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-16(10-4-6-17-7-5-10)13(19)9-2-3-11-12(8-9)15-18-14-11/h2-3,8,10H,4-7H2,1H3.
What are the key properties of N-methyl-N-(oxan-4-yl)-2,1,3-benzoxadiazole-5-carbothioamide?
N-methyl-N-(oxan-4-yl)-2,1,3-benzoxadiazole-5-carbothioamide has a molecular weight of 277.35 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(oxan-4-yl)-2,1,3-benzoxadiazole-5-carbothioamide is sourced from PubChem (CID 25102954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).