6-N-prop-2-enyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine

C10H17N3S — CID 68905391

IUPAC6-N-prop-2-enyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine
SMILESC=CCNC1CCC2=C(C1)SC(N)N2
InChIInChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h2,7,10,12-13H,1,3-6,11H2
InChIKeyWXXRAXBFGKPQCP-UHFFFAOYSA-N
MW211.33 g/mol
LogP1.10
Rot. Bonds3

About 6-N-prop-2-enyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine

6-N-prop-2-enyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine (PubChem CID 68905391) has the molecular formula C10H17N3S and a molecular weight of 211.33 g/mol. Its IUPAC name is 6-N-prop-2-enyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name6-N-prop-2-enyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine
PubChem CID68905391
Molecular FormulaC10H17N3S
Molecular Weight211.33 g/mol
Exact Mass211.11
IUPAC Name6-N-prop-2-enyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine
SMILESC=CCNC1CCC2=C(C1)SC(N)N2
InChIInChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h2,7,10,12-13H,1,3-6,11H2
InChIKeyWXXRAXBFGKPQCP-UHFFFAOYSA-N
XLogP1.10
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-N-prop-2-enyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 6-N-prop-2-enyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine (CID 68905391) is 6-N-prop-2-enyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 6-N-prop-2-enyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 6-N-prop-2-enyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine is C=CCNC1CCC2=C(C1)SC(N)N2.
What is the InChIKey of 6-N-prop-2-enyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine?
The InChIKey is WXXRAXBFGKPQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h2,7,10,12-13H,1,3-6,11H2.
What are the key properties of 6-N-prop-2-enyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine?
6-N-prop-2-enyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine has a molecular weight of 211.33 g/mol, XLogP of 1.10, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-prop-2-enyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 68905391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).