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

C10H19N3S — CID 15388745

IUPAC(6S)-6-N-propyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-2,6-diamine
SMILESCCCN[C@H]1CCC2N=C(N)SC2C1
InChIInChI=1S/C10H19N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7-9,12H,2-6H2,1H3,(H2,11,13)/t7-,8?,9?/m0/s1
InChIKeyFBDPRQPQWAADRA-UEJVZZJDSA-N
MW213.35 g/mol
LogP1.34
Rot. Bonds3

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

(6S)-6-N-propyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-2,6-diamine (PubChem CID 15388745) has the molecular formula C10H19N3S and a molecular weight of 213.35 g/mol. Its IUPAC name is (6S)-6-N-propyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name(6S)-6-N-propyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-2,6-diamine
PubChem CID15388745
Molecular FormulaC10H19N3S
Molecular Weight213.35 g/mol
Exact Mass213.13
IUPAC Name(6S)-6-N-propyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-2,6-diamine
SMILESCCCN[C@H]1CCC2N=C(N)SC2C1
InChIInChI=1S/C10H19N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7-9,12H,2-6H2,1H3,(H2,11,13)/t7-,8?,9?/m0/s1
InChIKeyFBDPRQPQWAADRA-UEJVZZJDSA-N
XLogP1.34
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-N-propyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-2,6-diamine?
The IUPAC name of (6S)-6-N-propyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-2,6-diamine (CID 15388745) is (6S)-6-N-propyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for (6S)-6-N-propyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for (6S)-6-N-propyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-2,6-diamine is CCCN[C@H]1CCC2N=C(N)SC2C1.
What is the InChIKey of (6S)-6-N-propyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-2,6-diamine?
The InChIKey is FBDPRQPQWAADRA-UEJVZZJDSA-N. The full InChI is InChI=1S/C10H19N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7-9,12H,2-6H2,1H3,(H2,11,13)/t7-,8?,9?/m0/s1.
What are the key properties of (6S)-6-N-propyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-2,6-diamine?
(6S)-6-N-propyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-2,6-diamine has a molecular weight of 213.35 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-N-propyl-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 15388745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).