4-(2,5-dihydro-1,2-oxazol-3-yl)benzenecarbothioamide

C10H10N2OS — CID 90991889

IUPAC4-(2,5-dihydro-1,2-oxazol-3-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(C2=CCON2)cc1
InChIInChI=1S/C10H10N2OS/c11-10(14)8-3-1-7(2-4-8)9-5-6-13-12-9/h1-5,12H,6H2,(H2,11,14)
InChIKeyQIUGDOZIAUODPO-UHFFFAOYSA-N
MW206.27 g/mol
LogP1.20
Rot. Bonds2

About 4-(2,5-dihydro-1,2-oxazol-3-yl)benzenecarbothioamide

4-(2,5-dihydro-1,2-oxazol-3-yl)benzenecarbothioamide (PubChem CID 90991889) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is 4-(2,5-dihydro-1,2-oxazol-3-yl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(2,5-dihydro-1,2-oxazol-3-yl)benzenecarbothioamide
PubChem CID90991889
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC Name4-(2,5-dihydro-1,2-oxazol-3-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(C2=CCON2)cc1
InChIInChI=1S/C10H10N2OS/c11-10(14)8-3-1-7(2-4-8)9-5-6-13-12-9/h1-5,12H,6H2,(H2,11,14)
InChIKeyQIUGDOZIAUODPO-UHFFFAOYSA-N
XLogP1.20
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 51.20
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

Phenyloxazine
CID 53643691
5-(Isothiocyanatomethyl)-3-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole
CID 56982316
N-methoxybenzenecarbothioamide
CID 125500232
Thiobenzoyloxazin
CID 129634604
N-ethoxytoluene-4-thiocarboxamide
CID 129731340
3-phenyl-2H-1,2-oxazole-5-thione
CID 14551982
3-Phenyl-2,5-dihydro-1,2-oxazole
CID 14642163
3-[4-(2H-oxazin-3-yl)phenyl]-2H-oxazine
CID 54269846
N-methoxy-1-(4-methylphenyl)ethenamine
CID 56975753
5-(Isothiocyanatomethyl)-3-phenyl-2,5-dihydro-1,2-oxazole
CID 56980359
2-(3-Phenyl-2,5-dihydro-1,2-oxazol-5-yl)acetonitrile
CID 57036077
3-Benzyl-2,5-dihydro-1,2-oxazole
CID 57044806

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dihydro-1,2-oxazol-3-yl)benzenecarbothioamide?
The IUPAC name of 4-(2,5-dihydro-1,2-oxazol-3-yl)benzenecarbothioamide (CID 90991889) is 4-(2,5-dihydro-1,2-oxazol-3-yl)benzenecarbothioamide.
What is the SMILES notation for 4-(2,5-dihydro-1,2-oxazol-3-yl)benzenecarbothioamide?
The canonical SMILES for 4-(2,5-dihydro-1,2-oxazol-3-yl)benzenecarbothioamide is NC(=S)c1ccc(C2=CCON2)cc1.
What is the InChIKey of 4-(2,5-dihydro-1,2-oxazol-3-yl)benzenecarbothioamide?
The InChIKey is QIUGDOZIAUODPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS/c11-10(14)8-3-1-7(2-4-8)9-5-6-13-12-9/h1-5,12H,6H2,(H2,11,14).
What are the key properties of 4-(2,5-dihydro-1,2-oxazol-3-yl)benzenecarbothioamide?
4-(2,5-dihydro-1,2-oxazol-3-yl)benzenecarbothioamide has a molecular weight of 206.27 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dihydro-1,2-oxazol-3-yl)benzenecarbothioamide is sourced from PubChem (CID 90991889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).