3-prop-2-ynyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole-2,6-diamine

C10H15N3S — CID 87720920

IUPAC3-prop-2-ynyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole-2,6-diamine
SMILESC#CCN1C2=C(CC(N)CC2)SC1N
InChIInChI=1S/C10H15N3S/c1-2-5-13-8-4-3-7(11)6-9(8)14-10(13)12/h1,7,10H,3-6,11-12H2
InChIKeyCGPIGQPPIALTLU-UHFFFAOYSA-N
MW209.32 g/mol
LogP0.63
Rot. Bonds1

About 3-prop-2-ynyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole-2,6-diamine

3-prop-2-ynyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole-2,6-diamine (PubChem CID 87720920) has the molecular formula C10H15N3S and a molecular weight of 209.32 g/mol. Its IUPAC name is 3-prop-2-ynyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name3-prop-2-ynyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole-2,6-diamine
PubChem CID87720920
Molecular FormulaC10H15N3S
Molecular Weight209.32 g/mol
Exact Mass209.10
IUPAC Name3-prop-2-ynyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole-2,6-diamine
SMILESC#CCN1C2=C(CC(N)CC2)SC1N
InChIInChI=1S/C10H15N3S/c1-2-5-13-8-4-3-7(11)6-9(8)14-10(13)12/h1,7,10H,3-6,11-12H2
InChIKeyCGPIGQPPIALTLU-UHFFFAOYSA-N
XLogP0.63
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.32
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-ynyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 3-prop-2-ynyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole-2,6-diamine (CID 87720920) is 3-prop-2-ynyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 3-prop-2-ynyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 3-prop-2-ynyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole-2,6-diamine is C#CCN1C2=C(CC(N)CC2)SC1N.
What is the InChIKey of 3-prop-2-ynyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole-2,6-diamine?
The InChIKey is CGPIGQPPIALTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3S/c1-2-5-13-8-4-3-7(11)6-9(8)14-10(13)12/h1,7,10H,3-6,11-12H2.
What are the key properties of 3-prop-2-ynyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole-2,6-diamine?
3-prop-2-ynyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole-2,6-diamine has a molecular weight of 209.32 g/mol, XLogP of 0.63, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-ynyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 87720920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).