(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-amine

C12H17IN2S — CID 59990606

IUPAC(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-amine
SMILESC/C(I)=C/C[C@H](N)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C12H17IN2S/c1-8(12(14)5-4-9(2)13)6-11-7-16-10(3)15-11/h4,6-7,12H,5,14H2,1-3H3/b8-6+,9-4-/t12-/m0/s1
InChIKeyOPVAWFUOKLIBMX-ITOCJQPVSA-N
MW348.25 g/mol
LogP3.91
Rot. Bonds4

About (1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-amine

(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-amine (PubChem CID 59990606) has the molecular formula C12H17IN2S and a molecular weight of 348.25 g/mol. Its IUPAC name is (1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-amine.

Molecular Properties

Compound Name(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-amine
PubChem CID59990606
Molecular FormulaC12H17IN2S
Molecular Weight348.25 g/mol
Exact Mass348.02
IUPAC Name(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-amine
SMILESC/C(I)=C/C[C@H](N)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C12H17IN2S/c1-8(12(14)5-4-9(2)13)6-11-7-16-10(3)15-11/h4,6-7,12H,5,14H2,1-3H3/b8-6+,9-4-/t12-/m0/s1
InChIKeyOPVAWFUOKLIBMX-ITOCJQPVSA-N
XLogP3.91
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.25
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-amine?
The IUPAC name of (1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-amine (CID 59990606) is (1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-amine.
What is the SMILES notation for (1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-amine?
The canonical SMILES for (1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-amine is C/C(I)=C/C[C@H](N)/C(C)=C/c1csc(C)n1.
What is the InChIKey of (1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-amine?
The InChIKey is OPVAWFUOKLIBMX-ITOCJQPVSA-N. The full InChI is InChI=1S/C12H17IN2S/c1-8(12(14)5-4-9(2)13)6-11-7-16-10(3)15-11/h4,6-7,12H,5,14H2,1-3H3/b8-6+,9-4-/t12-/m0/s1.
What are the key properties of (1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-amine?
(1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-amine has a molecular weight of 348.25 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3S,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-amine is sourced from PubChem (CID 59990606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).