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

C13H21N3S — CID 87728268

IUPAC6-N-propyl-3-prop-2-ynyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole-2,6-diamine
SMILESC#CCN1C2=C(CC(NCCC)CC2)SC1N
InChIInChI=1S/C13H21N3S/c1-3-7-15-10-5-6-11-12(9-10)17-13(14)16(11)8-4-2/h2,10,13,15H,3,5-9,14H2,1H3
InChIKeyVCZDCLHDUAZDJF-UHFFFAOYSA-N
MW251.40 g/mol
LogP1.67
Rot. Bonds4

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

6-N-propyl-3-prop-2-ynyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole-2,6-diamine (PubChem CID 87728268) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 6-N-propyl-3-prop-2-ynyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name6-N-propyl-3-prop-2-ynyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole-2,6-diamine
PubChem CID87728268
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name6-N-propyl-3-prop-2-ynyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole-2,6-diamine
SMILESC#CCN1C2=C(CC(NCCC)CC2)SC1N
InChIInChI=1S/C13H21N3S/c1-3-7-15-10-5-6-11-12(9-10)17-13(14)16(11)8-4-2/h2,10,13,15H,3,5-9,14H2,1H3
InChIKeyVCZDCLHDUAZDJF-UHFFFAOYSA-N
XLogP1.67
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 51.67
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 6-N-propyl-3-prop-2-ynyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 6-N-propyl-3-prop-2-ynyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole-2,6-diamine (CID 87728268) is 6-N-propyl-3-prop-2-ynyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 6-N-propyl-3-prop-2-ynyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 6-N-propyl-3-prop-2-ynyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole-2,6-diamine is C#CCN1C2=C(CC(NCCC)CC2)SC1N.
What is the InChIKey of 6-N-propyl-3-prop-2-ynyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole-2,6-diamine?
The InChIKey is VCZDCLHDUAZDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-3-7-15-10-5-6-11-12(9-10)17-13(14)16(11)8-4-2/h2,10,13,15H,3,5-9,14H2,1H3.
What are the key properties of 6-N-propyl-3-prop-2-ynyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole-2,6-diamine?
6-N-propyl-3-prop-2-ynyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole-2,6-diamine has a molecular weight of 251.40 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-propyl-3-prop-2-ynyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 87728268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).