(2S,6S)-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine

C10H19N3S — CID 126422230

IUPAC(2S,6S)-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine
SMILESCCCN[C@H]1CCC2=C(C1)S[C@@H](N)N2
InChIInChI=1S/C10H19N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,10,12-13H,2-6,11H2,1H3/t7-,10-/m0/s1
InChIKeyQKZDUBBGKSQXMI-XVKPBYJWSA-N
MW213.35 g/mol
LogP1.33
Rot. Bonds3

About (2S,6S)-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine

(2S,6S)-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine (PubChem CID 126422230) has the molecular formula C10H19N3S and a molecular weight of 213.35 g/mol. Its IUPAC name is (2S,6S)-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name(2S,6S)-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine
PubChem CID126422230
Molecular FormulaC10H19N3S
Molecular Weight213.35 g/mol
Exact Mass213.13
IUPAC Name(2S,6S)-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine
SMILESCCCN[C@H]1CCC2=C(C1)S[C@@H](N)N2
InChIInChI=1S/C10H19N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,10,12-13H,2-6,11H2,1H3/t7-,10-/m0/s1
InChIKeyQKZDUBBGKSQXMI-XVKPBYJWSA-N
XLogP1.33
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 ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,6S)-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine with MolForge

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Related Compounds

2,3,4,5,6,7-Hexahydro-1,3-benzothiazol-2-amine
CID 67384843
2,3,4,5,6,7-Hexahydro-1,3-benzothiazole-2,6-diamine
CID 68857792
6-N-prop-2-enyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine
CID 68905391
6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine
CID 69032494
6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine;dihydrochloride
CID 69036823
2-N'-propyl-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,2-diamine
CID 69038261
6-Methylsulfanyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-amine
CID 71022290
2-Amino-4,5,6,7-tetrahydro-6-(propylamino)benzothiazole sulfonate
CID 86623290
2-prop-2-ynyl-4,5,6,7-tetrahydro-3H-1,3-benzothiazole-2,6-diamine
CID 87720919
3-prop-2-ynyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole-2,6-diamine
CID 87720920
6-N-propyl-3-prop-2-ynyl-4,5,6,7-tetrahydro-2H-1,3-benzothiazole-2,6-diamine
CID 87728268
2-N-iodo-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine
CID 89250595

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine?
The IUPAC name of (2S,6S)-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine (CID 126422230) is (2S,6S)-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for (2S,6S)-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for (2S,6S)-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine is CCCN[C@H]1CCC2=C(C1)S[C@@H](N)N2.
What is the InChIKey of (2S,6S)-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine?
The InChIKey is QKZDUBBGKSQXMI-XVKPBYJWSA-N. The full InChI is InChI=1S/C10H19N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,10,12-13H,2-6,11H2,1H3/t7-,10-/m0/s1.
What are the key properties of (2S,6S)-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine?
(2S,6S)-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine has a molecular weight of 213.35 g/mol, XLogP of 1.33, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 126422230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).