3-(2,3-dihydro-1,3-benzoxazol-2-yl)benzenecarbothioamide

C14H12N2OS — CID 3374653

IUPAC3-(2,3-dihydro-1,3-benzoxazol-2-yl)benzenecarbothioamide
SMILESNC(=S)c1cccc(C2Nc3ccccc3O2)c1
InChIInChI=1S/C14H12N2OS/c15-13(18)9-4-3-5-10(8-9)14-16-11-6-1-2-7-12(11)17-14/h1-8,14,16H,(H2,15,18)
InChIKeyYCZUHAHNEGNBMW-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.82
Rot. Bonds2

About 3-(2,3-dihydro-1,3-benzoxazol-2-yl)benzenecarbothioamide

3-(2,3-dihydro-1,3-benzoxazol-2-yl)benzenecarbothioamide (PubChem CID 3374653) has the molecular formula C14H12N2OS and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,3-benzoxazol-2-yl)benzenecarbothioamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,3-benzoxazol-2-yl)benzenecarbothioamide
PubChem CID3374653
Molecular FormulaC14H12N2OS
Molecular Weight256.33 g/mol
Exact Mass256.07
IUPAC Name3-(2,3-dihydro-1,3-benzoxazol-2-yl)benzenecarbothioamide
SMILESNC(=S)c1cccc(C2Nc3ccccc3O2)c1
InChIInChI=1S/C14H12N2OS/c15-13(18)9-4-3-5-10(8-9)14-16-11-6-1-2-7-12(11)17-14/h1-8,14,16H,(H2,15,18)
InChIKeyYCZUHAHNEGNBMW-UHFFFAOYSA-N
XLogP2.82
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-(2,3-dihydro-1,3-benzoxazol-2-yl)benzenecarbothioamide?
The IUPAC name of 3-(2,3-dihydro-1,3-benzoxazol-2-yl)benzenecarbothioamide (CID 3374653) is 3-(2,3-dihydro-1,3-benzoxazol-2-yl)benzenecarbothioamide.
What is the SMILES notation for 3-(2,3-dihydro-1,3-benzoxazol-2-yl)benzenecarbothioamide?
The canonical SMILES for 3-(2,3-dihydro-1,3-benzoxazol-2-yl)benzenecarbothioamide is NC(=S)c1cccc(C2Nc3ccccc3O2)c1.
What is the InChIKey of 3-(2,3-dihydro-1,3-benzoxazol-2-yl)benzenecarbothioamide?
The InChIKey is YCZUHAHNEGNBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS/c15-13(18)9-4-3-5-10(8-9)14-16-11-6-1-2-7-12(11)17-14/h1-8,14,16H,(H2,15,18).
What are the key properties of 3-(2,3-dihydro-1,3-benzoxazol-2-yl)benzenecarbothioamide?
3-(2,3-dihydro-1,3-benzoxazol-2-yl)benzenecarbothioamide has a molecular weight of 256.33 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,3-benzoxazol-2-yl)benzenecarbothioamide is sourced from PubChem (CID 3374653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).