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

C10H19N3S — CID 69038261

IUPAC2-N'-propyl-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,2-diamine
SMILESCCCNC1(N)NC2=C(CCCC2)S1
InChIInChI=1S/C10H19N3S/c1-2-7-12-10(11)13-8-5-3-4-6-9(8)14-10/h12-13H,2-7,11H2,1H3
InChIKeyFTWJEJNGLXWYBB-UHFFFAOYSA-N
MW213.35 g/mol
LogP1.68
Rot. Bonds3

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

2-N'-propyl-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,2-diamine (PubChem CID 69038261) has the molecular formula C10H19N3S and a molecular weight of 213.35 g/mol. Its IUPAC name is 2-N'-propyl-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,2-diamine.

Molecular Properties

Compound Name2-N'-propyl-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,2-diamine
PubChem CID69038261
Molecular FormulaC10H19N3S
Molecular Weight213.35 g/mol
Exact Mass213.13
IUPAC Name2-N'-propyl-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,2-diamine
SMILESCCCNC1(N)NC2=C(CCCC2)S1
InChIInChI=1S/C10H19N3S/c1-2-7-12-10(11)13-8-5-3-4-6-9(8)14-10/h12-13H,2-7,11H2,1H3
InChIKeyFTWJEJNGLXWYBB-UHFFFAOYSA-N
XLogP1.68
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N'-propyl-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,2-diamine?
The IUPAC name of 2-N'-propyl-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,2-diamine (CID 69038261) is 2-N'-propyl-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,2-diamine.
What is the SMILES notation for 2-N'-propyl-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,2-diamine?
The canonical SMILES for 2-N'-propyl-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,2-diamine is CCCNC1(N)NC2=C(CCCC2)S1.
What is the InChIKey of 2-N'-propyl-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,2-diamine?
The InChIKey is FTWJEJNGLXWYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3S/c1-2-7-12-10(11)13-8-5-3-4-6-9(8)14-10/h12-13H,2-7,11H2,1H3.
What are the key properties of 2-N'-propyl-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,2-diamine?
2-N'-propyl-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,2-diamine has a molecular weight of 213.35 g/mol, XLogP of 1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N'-propyl-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,2-diamine is sourced from PubChem (CID 69038261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).