4-(oxolan-3-ylamino)benzenecarbothioamide

C11H14N2OS — CID 80714281

IUPAC4-(oxolan-3-ylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NC2CCOC2)cc1
InChIInChI=1S/C11H14N2OS/c12-11(15)8-1-3-9(4-2-8)13-10-5-6-14-7-10/h1-4,10,13H,5-7H2,(H2,12,15)
InChIKeyHZIUAZFTVVWCQA-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.52
Rot. Bonds3

About 4-(oxolan-3-ylamino)benzenecarbothioamide

4-(oxolan-3-ylamino)benzenecarbothioamide (PubChem CID 80714281) has the molecular formula C11H14N2OS and a molecular weight of 222.31 g/mol. Its IUPAC name is 4-(oxolan-3-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-(oxolan-3-ylamino)benzenecarbothioamide
PubChem CID80714281
Molecular FormulaC11H14N2OS
Molecular Weight222.31 g/mol
Exact Mass222.08
IUPAC Name4-(oxolan-3-ylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NC2CCOC2)cc1
InChIInChI=1S/C11H14N2OS/c12-11(15)8-1-3-9(4-2-8)13-10-5-6-14-7-10/h1-4,10,13H,5-7H2,(H2,12,15)
InChIKeyHZIUAZFTVVWCQA-UHFFFAOYSA-N
XLogP1.52
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclobutylamino)benzenecarbothioamide
CID 62415187
3-fluoro-4-(oxolan-3-ylamino)benzenecarbothioamide
CID 80712561
2-amino-5-(oxolan-3-ylamino)benzamide
CID 80713796
2,3-difluoro-4-(oxolan-3-ylamino)benzenecarbothioamide
CID 114017848
N-(4-propylphenyl)oxolan-3-amine
CID 63331785
5-N-(oxolan-3-yl)pyridine-2,5-diamine
CID 80717069
2-methyl-N-[4-(oxolan-3-ylamino)phenyl]propanamide
CID 55200964
4-(oxan-3-ylsulfamoyl)benzenecarbothioamide
CID 63361664
N-methyl-2-[4-(oxolan-3-ylamino)phenyl]acetamide
CID 63335569
3-fluoro-4-(oxan-4-ylamino)benzenecarbothioamide
CID 43657973
2-chloro-4-(oxan-4-ylamino)benzenecarbothioamide
CID 62948116
N-(oxolan-3-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 63332139

Frequently Asked Questions

What is the IUPAC name of 4-(oxolan-3-ylamino)benzenecarbothioamide?
The IUPAC name of 4-(oxolan-3-ylamino)benzenecarbothioamide (CID 80714281) is 4-(oxolan-3-ylamino)benzenecarbothioamide.
What is the SMILES notation for 4-(oxolan-3-ylamino)benzenecarbothioamide?
The canonical SMILES for 4-(oxolan-3-ylamino)benzenecarbothioamide is NC(=S)c1ccc(NC2CCOC2)cc1.
What is the InChIKey of 4-(oxolan-3-ylamino)benzenecarbothioamide?
The InChIKey is HZIUAZFTVVWCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS/c12-11(15)8-1-3-9(4-2-8)13-10-5-6-14-7-10/h1-4,10,13H,5-7H2,(H2,12,15).
What are the key properties of 4-(oxolan-3-ylamino)benzenecarbothioamide?
4-(oxolan-3-ylamino)benzenecarbothioamide has a molecular weight of 222.31 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-3-ylamino)benzenecarbothioamide is sourced from PubChem (CID 80714281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).