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

C10H15N3S — CID 87720919

IUPAC2-prop-2-ynyl-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,6-diamine
SMILESC#CCC1(N)NC2=C(CC(N)CC2)S1
InChIInChI=1S/C10H15N3S/c1-2-5-10(12)13-8-4-3-7(11)6-9(8)14-10/h1,7,13H,3-6,11-12H2
InChIKeyDDXZOCDKJICZQV-UHFFFAOYSA-N
MW209.32 g/mol
LogP0.68
Rot. Bonds1

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

2-prop-2-ynyl-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,6-diamine (PubChem CID 87720919) has the molecular formula C10H15N3S and a molecular weight of 209.32 g/mol. Its IUPAC name is 2-prop-2-ynyl-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name2-prop-2-ynyl-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,6-diamine
PubChem CID87720919
Molecular FormulaC10H15N3S
Molecular Weight209.32 g/mol
Exact Mass209.10
IUPAC Name2-prop-2-ynyl-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,6-diamine
SMILESC#CCC1(N)NC2=C(CC(N)CC2)S1
InChIInChI=1S/C10H15N3S/c1-2-5-10(12)13-8-4-3-7(11)6-9(8)14-10/h1,7,13H,3-6,11-12H2
InChIKeyDDXZOCDKJICZQV-UHFFFAOYSA-N
XLogP0.68
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.32
LogP ≤ 50.68
H-Bond Donors ≤ 53
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 2-prop-2-ynyl-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 2-prop-2-ynyl-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,6-diamine (CID 87720919) is 2-prop-2-ynyl-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 2-prop-2-ynyl-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 2-prop-2-ynyl-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,6-diamine is C#CCC1(N)NC2=C(CC(N)CC2)S1.
What is the InChIKey of 2-prop-2-ynyl-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,6-diamine?
The InChIKey is DDXZOCDKJICZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3S/c1-2-5-10(12)13-8-4-3-7(11)6-9(8)14-10/h1,7,13H,3-6,11-12H2.
What are the key properties of 2-prop-2-ynyl-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,6-diamine?
2-prop-2-ynyl-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,6-diamine has a molecular weight of 209.32 g/mol, XLogP of 0.68, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-ynyl-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 87720919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).