2-N-iodo-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine

C10H18IN3S — CID 89250595

IUPAC2-N-iodo-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine
SMILESCCCNC1CCC2=C(C1)SC(NI)N2
InChIInChI=1S/C10H18IN3S/c1-2-5-12-7-3-4-8-9(6-7)15-10(13-8)14-11/h7,10,12-14H,2-6H2,1H3
InChIKeyQJYPPJDCLAOPMD-UHFFFAOYSA-N
MW339.25 g/mol
LogP2.31
Rot. Bonds4

About 2-N-iodo-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine

2-N-iodo-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine (PubChem CID 89250595) has the molecular formula C10H18IN3S and a molecular weight of 339.25 g/mol. Its IUPAC name is 2-N-iodo-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name2-N-iodo-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine
PubChem CID89250595
Molecular FormulaC10H18IN3S
Molecular Weight339.25 g/mol
Exact Mass339.03
IUPAC Name2-N-iodo-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine
SMILESCCCNC1CCC2=C(C1)SC(NI)N2
InChIInChI=1S/C10H18IN3S/c1-2-5-12-7-3-4-8-9(6-7)15-10(13-8)14-11/h7,10,12-14H,2-6H2,1H3
InChIKeyQJYPPJDCLAOPMD-UHFFFAOYSA-N
XLogP2.31
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.25
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-iodo-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 2-N-iodo-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine (CID 89250595) is 2-N-iodo-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 2-N-iodo-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 2-N-iodo-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine is CCCNC1CCC2=C(C1)SC(NI)N2.
What is the InChIKey of 2-N-iodo-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine?
The InChIKey is QJYPPJDCLAOPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18IN3S/c1-2-5-12-7-3-4-8-9(6-7)15-10(13-8)14-11/h7,10,12-14H,2-6H2,1H3.
What are the key properties of 2-N-iodo-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine?
2-N-iodo-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine has a molecular weight of 339.25 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-iodo-6-N-propyl-2,3,4,5,6,7-hexahydro-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 89250595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).