methyl N'-(2-amino-1,3-benzothiazol-6-yl)carbamimidothioate

C9H10N4S2 — CID 10399321

IUPACmethyl N'-(2-amino-1,3-benzothiazol-6-yl)carbamimidothioate
SMILESCS/C(N)=N\c1ccc2nc(N)sc2c1
InChIInChI=1S/C9H10N4S2/c1-14-8(10)12-5-2-3-6-7(4-5)15-9(11)13-6/h2-4H,1H3,(H2,10,12)(H2,11,13)
InChIKeyKYVUHPYGJCVJTF-UHFFFAOYSA-N
MW238.34 g/mol
LogP2.19
Rot. Bonds1

About methyl N'-(2-amino-1,3-benzothiazol-6-yl)carbamimidothioate

methyl N'-(2-amino-1,3-benzothiazol-6-yl)carbamimidothioate (PubChem CID 10399321) has the molecular formula C9H10N4S2 and a molecular weight of 238.34 g/mol. Its IUPAC name is methyl N'-(2-amino-1,3-benzothiazol-6-yl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(2-amino-1,3-benzothiazol-6-yl)carbamimidothioate
PubChem CID10399321
Molecular FormulaC9H10N4S2
Molecular Weight238.34 g/mol
Exact Mass238.03
IUPAC Namemethyl N'-(2-amino-1,3-benzothiazol-6-yl)carbamimidothioate
SMILESCS/C(N)=N\c1ccc2nc(N)sc2c1
InChIInChI=1S/C9H10N4S2/c1-14-8(10)12-5-2-3-6-7(4-5)15-9(11)13-6/h2-4H,1H3,(H2,10,12)(H2,11,13)
InChIKeyKYVUHPYGJCVJTF-UHFFFAOYSA-N
XLogP2.19
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.34
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N'-(2-amino-1,3-benzothiazol-6-yl)carbamimidothioate?
The IUPAC name of methyl N'-(2-amino-1,3-benzothiazol-6-yl)carbamimidothioate (CID 10399321) is methyl N'-(2-amino-1,3-benzothiazol-6-yl)carbamimidothioate.
What is the SMILES notation for methyl N'-(2-amino-1,3-benzothiazol-6-yl)carbamimidothioate?
The canonical SMILES for methyl N'-(2-amino-1,3-benzothiazol-6-yl)carbamimidothioate is CS/C(N)=N\c1ccc2nc(N)sc2c1.
What is the InChIKey of methyl N'-(2-amino-1,3-benzothiazol-6-yl)carbamimidothioate?
The InChIKey is KYVUHPYGJCVJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4S2/c1-14-8(10)12-5-2-3-6-7(4-5)15-9(11)13-6/h2-4H,1H3,(H2,10,12)(H2,11,13).
What are the key properties of methyl N'-(2-amino-1,3-benzothiazol-6-yl)carbamimidothioate?
methyl N'-(2-amino-1,3-benzothiazol-6-yl)carbamimidothioate has a molecular weight of 238.34 g/mol, XLogP of 2.19, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(2-amino-1,3-benzothiazol-6-yl)carbamimidothioate is sourced from PubChem (CID 10399321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).