2-(5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-2-yl)guanidine;formic acid

C11H18N4O2S — CID 87539570

IUPAC2-(5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-2-yl)guanidine;formic acid
SMILESCC1(C)CCc2sc(N=C(N)N)nc2C1.O=CO
InChIInChI=1S/C10H16N4S.CH2O2/c1-10(2)4-3-7-6(5-10)13-9(15-7)14-8(11)12;2-1-3/h3-5H2,1-2H3,(H4,11,12,13,14);1H,(H,2,3)
InChIKeyNBVSGOWAFKNJHA-UHFFFAOYSA-N
MW270.36 g/mol
LogP1.26
Rot. Bonds1

About 2-(5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-2-yl)guanidine;formic acid

2-(5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-2-yl)guanidine;formic acid (PubChem CID 87539570) has the molecular formula C11H18N4O2S and a molecular weight of 270.36 g/mol. Its IUPAC name is 2-(5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-2-yl)guanidine;formic acid.

Molecular Properties

Compound Name2-(5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-2-yl)guanidine;formic acid
PubChem CID87539570
Molecular FormulaC11H18N4O2S
Molecular Weight270.36 g/mol
Exact Mass270.12
IUPAC Name2-(5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-2-yl)guanidine;formic acid
SMILESCC1(C)CCc2sc(N=C(N)N)nc2C1.O=CO
InChIInChI=1S/C10H16N4S.CH2O2/c1-10(2)4-3-7-6(5-10)13-9(15-7)14-8(11)12;2-1-3/h3-5H2,1-2H3,(H4,11,12,13,14);1H,(H,2,3)
InChIKeyNBVSGOWAFKNJHA-UHFFFAOYSA-N
XLogP1.26
TPSA114.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2-(5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-2-yl)guanidine;formic acid?
The IUPAC name of 2-(5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-2-yl)guanidine;formic acid (CID 87539570) is 2-(5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-2-yl)guanidine;formic acid.
What is the SMILES notation for 2-(5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-2-yl)guanidine;formic acid?
The canonical SMILES for 2-(5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-2-yl)guanidine;formic acid is CC1(C)CCc2sc(N=C(N)N)nc2C1.O=CO.
What is the InChIKey of 2-(5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-2-yl)guanidine;formic acid?
The InChIKey is NBVSGOWAFKNJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4S.CH2O2/c1-10(2)4-3-7-6(5-10)13-9(15-7)14-8(11)12;2-1-3/h3-5H2,1-2H3,(H4,11,12,13,14);1H,(H,2,3).
What are the key properties of 2-(5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-2-yl)guanidine;formic acid?
2-(5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-2-yl)guanidine;formic acid has a molecular weight of 270.36 g/mol, XLogP of 1.26, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-2-yl)guanidine;formic acid is sourced from PubChem (CID 87539570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).