6-N-propan-2-yl-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

C13H23N3S — CID 88585864

IUPAC6-N-propan-2-yl-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
SMILESCCCN(C(C)C)C1CCc2nc(N)sc2C1
InChIInChI=1S/C13H23N3S/c1-4-7-16(9(2)3)10-5-6-11-12(8-10)17-13(14)15-11/h9-10H,4-8H2,1-3H3,(H2,14,15)
InChIKeySEBATNMQHUYHED-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.70
Rot. Bonds4

About 6-N-propan-2-yl-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

6-N-propan-2-yl-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine (PubChem CID 88585864) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is 6-N-propan-2-yl-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name6-N-propan-2-yl-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
PubChem CID88585864
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC Name6-N-propan-2-yl-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
SMILESCCCN(C(C)C)C1CCc2nc(N)sc2C1
InChIInChI=1S/C13H23N3S/c1-4-7-16(9(2)3)10-5-6-11-12(8-10)17-13(14)15-11/h9-10H,4-8H2,1-3H3,(H2,14,15)
InChIKeySEBATNMQHUYHED-UHFFFAOYSA-N
XLogP2.70
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-N-propan-2-yl-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 6-N-propan-2-yl-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine (CID 88585864) is 6-N-propan-2-yl-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 6-N-propan-2-yl-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 6-N-propan-2-yl-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine is CCCN(C(C)C)C1CCc2nc(N)sc2C1.
What is the InChIKey of 6-N-propan-2-yl-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The InChIKey is SEBATNMQHUYHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-4-7-16(9(2)3)10-5-6-11-12(8-10)17-13(14)15-11/h9-10H,4-8H2,1-3H3,(H2,14,15).
What are the key properties of 6-N-propan-2-yl-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
6-N-propan-2-yl-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine has a molecular weight of 253.41 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-propan-2-yl-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 88585864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).