ethane;7-methoxy-1H-1,2,3-benzotriazine-4-thione

C10H13N3OS — CID 145125073

IUPACethane;7-methoxy-1H-1,2,3-benzotriazine-4-thione
SMILESCC.COc1ccc2c(=S)nn[nH]c2c1
InChIInChI=1S/C8H7N3OS.C2H6/c1-12-5-2-3-6-7(4-5)9-11-10-8(6)13;1-2/h2-4H,1H3,(H,9,10,13);1-2H3
InChIKeyTWDPOBYPOLCSDH-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.72
Rot. Bonds1

About ethane;7-methoxy-1H-1,2,3-benzotriazine-4-thione

ethane;7-methoxy-1H-1,2,3-benzotriazine-4-thione (PubChem CID 145125073) has the molecular formula C10H13N3OS and a molecular weight of 223.30 g/mol. Its IUPAC name is ethane;7-methoxy-1H-1,2,3-benzotriazine-4-thione.

Molecular Properties

Compound Nameethane;7-methoxy-1H-1,2,3-benzotriazine-4-thione
PubChem CID145125073
Molecular FormulaC10H13N3OS
Molecular Weight223.30 g/mol
Exact Mass223.08
IUPAC Nameethane;7-methoxy-1H-1,2,3-benzotriazine-4-thione
SMILESCC.COc1ccc2c(=S)nn[nH]c2c1
InChIInChI=1S/C8H7N3OS.C2H6/c1-12-5-2-3-6-7(4-5)9-11-10-8(6)13;1-2/h2-4H,1H3,(H,9,10,13);1-2H3
InChIKeyTWDPOBYPOLCSDH-UHFFFAOYSA-N
XLogP2.72
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 3715299
2-(dimethylamino)-7-methoxy-1H-quinazoline-4-thione
CID 154306617
2-(diethylamino)-7-methoxy-1H-quinazoline-4-thione
CID 154252501
ethane;6-methoxy-1H-indazole
CID 144719676
ethane;6-methoxy-3-methyl-2H-indazole
CID 142896061
8-methoxy-3,5-dihydrotriazino[5,4-b]indol-4-one
CID 137303794
6-methoxy-3H-1,3-benzothiazole-2-thione
CID 11401345
6-(4-methoxyphenyl)-1H-indazol-3-amine
CID 11564957
7-methoxy-1H-quinazoline-2,4-dione
CID 19604241
7-methoxy-3,5-dihydropyridazino[4,5-b]indol-4-one
CID 135764700
6-methoxy-N-propyl-1H-indazole-3-carboxamide
CID 110469559
ethane;5-methoxy-1,3-dihydrobenzimidazol-2-one
CID 143892741

Frequently Asked Questions

What is the IUPAC name of ethane;7-methoxy-1H-1,2,3-benzotriazine-4-thione?
The IUPAC name of ethane;7-methoxy-1H-1,2,3-benzotriazine-4-thione (CID 145125073) is ethane;7-methoxy-1H-1,2,3-benzotriazine-4-thione.
What is the SMILES notation for ethane;7-methoxy-1H-1,2,3-benzotriazine-4-thione?
The canonical SMILES for ethane;7-methoxy-1H-1,2,3-benzotriazine-4-thione is CC.COc1ccc2c(=S)nn[nH]c2c1.
What is the InChIKey of ethane;7-methoxy-1H-1,2,3-benzotriazine-4-thione?
The InChIKey is TWDPOBYPOLCSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3OS.C2H6/c1-12-5-2-3-6-7(4-5)9-11-10-8(6)13;1-2/h2-4H,1H3,(H,9,10,13);1-2H3.
What are the key properties of ethane;7-methoxy-1H-1,2,3-benzotriazine-4-thione?
ethane;7-methoxy-1H-1,2,3-benzotriazine-4-thione has a molecular weight of 223.30 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-methoxy-1H-1,2,3-benzotriazine-4-thione is sourced from PubChem (CID 145125073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).