(6S)-N-propyl-6-(propylaminomethyl)-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-amine

C14H27N3S — CID 143858907

IUPAC(6S)-N-propyl-6-(propylaminomethyl)-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-amine
SMILESCCCNC[C@H]1CCC2=C(C1)SC(NCCC)N2
InChIInChI=1S/C14H27N3S/c1-3-7-15-10-11-5-6-12-13(9-11)18-14(17-12)16-8-4-2/h11,14-17H,3-10H2,1-2H3/t11-,14?/m0/s1
InChIKeyPFDLPBMKQWWOMY-ZSOXZCCMSA-N
MW269.46 g/mol
LogP2.62
Rot. Bonds7

About (6S)-N-propyl-6-(propylaminomethyl)-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-amine

(6S)-N-propyl-6-(propylaminomethyl)-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-amine (PubChem CID 143858907) has the molecular formula C14H27N3S and a molecular weight of 269.46 g/mol. Its IUPAC name is (6S)-N-propyl-6-(propylaminomethyl)-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name(6S)-N-propyl-6-(propylaminomethyl)-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-amine
PubChem CID143858907
Molecular FormulaC14H27N3S
Molecular Weight269.46 g/mol
Exact Mass269.19
IUPAC Name(6S)-N-propyl-6-(propylaminomethyl)-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-amine
SMILESCCCNC[C@H]1CCC2=C(C1)SC(NCCC)N2
InChIInChI=1S/C14H27N3S/c1-3-7-15-10-11-5-6-12-13(9-11)18-14(17-12)16-8-4-2/h11,14-17H,3-10H2,1-2H3/t11-,14?/m0/s1
InChIKeyPFDLPBMKQWWOMY-ZSOXZCCMSA-N
XLogP2.62
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.46
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-N-propyl-6-(propylaminomethyl)-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-amine?
The IUPAC name of (6S)-N-propyl-6-(propylaminomethyl)-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-amine (CID 143858907) is (6S)-N-propyl-6-(propylaminomethyl)-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-amine.
What is the SMILES notation for (6S)-N-propyl-6-(propylaminomethyl)-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-amine?
The canonical SMILES for (6S)-N-propyl-6-(propylaminomethyl)-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-amine is CCCNC[C@H]1CCC2=C(C1)SC(NCCC)N2.
What is the InChIKey of (6S)-N-propyl-6-(propylaminomethyl)-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-amine?
The InChIKey is PFDLPBMKQWWOMY-ZSOXZCCMSA-N. The full InChI is InChI=1S/C14H27N3S/c1-3-7-15-10-11-5-6-12-13(9-11)18-14(17-12)16-8-4-2/h11,14-17H,3-10H2,1-2H3/t11-,14?/m0/s1.
What are the key properties of (6S)-N-propyl-6-(propylaminomethyl)-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-amine?
(6S)-N-propyl-6-(propylaminomethyl)-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-amine has a molecular weight of 269.46 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-propyl-6-(propylaminomethyl)-2,3,4,5,6,7-hexahydro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 143858907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).