(3-oxo-1,2-benzothiazol-2-yl)thiourea

C8H7N3OS2 — CID 170327739

IUPAC(3-oxo-1,2-benzothiazol-2-yl)thiourea
SMILESNC(=S)Nn1sc2ccccc2c1=O
InChIInChI=1S/C8H7N3OS2/c9-8(13)10-11-7(12)5-3-1-2-4-6(5)14-11/h1-4H,(H3,9,10,13)
InChIKeyMAYVFTQULGOWTD-UHFFFAOYSA-N
MW225.30 g/mol
LogP0.85
Rot. Bonds1

About (3-oxo-1,2-benzothiazol-2-yl)thiourea

(3-oxo-1,2-benzothiazol-2-yl)thiourea (PubChem CID 170327739) has the molecular formula C8H7N3OS2 and a molecular weight of 225.30 g/mol. Its IUPAC name is (3-oxo-1,2-benzothiazol-2-yl)thiourea.

Molecular Properties

Compound Name(3-oxo-1,2-benzothiazol-2-yl)thiourea
PubChem CID170327739
Molecular FormulaC8H7N3OS2
Molecular Weight225.30 g/mol
Exact Mass225.00
IUPAC Name(3-oxo-1,2-benzothiazol-2-yl)thiourea
SMILESNC(=S)Nn1sc2ccccc2c1=O
InChIInChI=1S/C8H7N3OS2/c9-8(13)10-11-7(12)5-3-1-2-4-6(5)14-11/h1-4H,(H3,9,10,13)
InChIKeyMAYVFTQULGOWTD-UHFFFAOYSA-N
XLogP0.85
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.30
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-oxo-1,2-benzothiazol-2-yl)ethanethioamide
CID 81434584
4-(3-oxo-1,2-benzothiazol-2-yl)benzenecarbothioamide
CID 81434392
2-(benzylamino)-1,2-benzothiazol-3-one
CID 155529546
2-(3-oxo-1,2-benzothiazol-2-yl)-2-phenylacetic acid
CID 53214357
(2S)-2-(3-oxo-1,2-benzothiazol-2-yl)-2-phenylacetic acid
CID 51342245
(E)-3-methyl-4-(3-oxo-1,2-benzothiazol-2-yl)but-2-enenitrile
CID 13321912
methyl (2S,3S)-3-hydroxy-2-(3-oxo-1,2-benzothiazol-2-yl)butanoate
CID 101172135
(2-ethyl-4-oxoquinazolin-3-yl)thiourea
CID 12516860
2-[(E)-3-phenylprop-2-enoyl]-1,2-benzothiazol-3-one
CID 640882
thiourea;triphenylene
CID 134360806
2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1,2-benzothiazol-3-one
CID 66664459
2-(1-hydroxybutan-2-yl)-1,2-benzothiazol-3-one
CID 104549044

Frequently Asked Questions

What is the IUPAC name of (3-oxo-1,2-benzothiazol-2-yl)thiourea?
The IUPAC name of (3-oxo-1,2-benzothiazol-2-yl)thiourea (CID 170327739) is (3-oxo-1,2-benzothiazol-2-yl)thiourea.
What is the SMILES notation for (3-oxo-1,2-benzothiazol-2-yl)thiourea?
The canonical SMILES for (3-oxo-1,2-benzothiazol-2-yl)thiourea is NC(=S)Nn1sc2ccccc2c1=O.
What is the InChIKey of (3-oxo-1,2-benzothiazol-2-yl)thiourea?
The InChIKey is MAYVFTQULGOWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3OS2/c9-8(13)10-11-7(12)5-3-1-2-4-6(5)14-11/h1-4H,(H3,9,10,13).
What are the key properties of (3-oxo-1,2-benzothiazol-2-yl)thiourea?
(3-oxo-1,2-benzothiazol-2-yl)thiourea has a molecular weight of 225.30 g/mol, XLogP of 0.85, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-1,2-benzothiazol-2-yl)thiourea is sourced from PubChem (CID 170327739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).