1-[5-(2-iodo-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine

C13H16IN3S — CID 114029802

IUPAC1-[5-(2-iodo-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine
SMILESCCC(NC)c1nnc(-c2cccc(C)c2I)s1
InChIInChI=1S/C13H16IN3S/c1-4-10(15-3)13-17-16-12(18-13)9-7-5-6-8(2)11(9)14/h5-7,10,15H,4H2,1-3H3
InChIKeyUWPHSHYCOGKTFJ-UHFFFAOYSA-N
MW373.26 g/mol
LogP3.79
Rot. Bonds4

About 1-[5-(2-iodo-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine

1-[5-(2-iodo-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine (PubChem CID 114029802) has the molecular formula C13H16IN3S and a molecular weight of 373.26 g/mol. Its IUPAC name is 1-[5-(2-iodo-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name1-[5-(2-iodo-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine
PubChem CID114029802
Molecular FormulaC13H16IN3S
Molecular Weight373.26 g/mol
Exact Mass373.01
IUPAC Name1-[5-(2-iodo-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine
SMILESCCC(NC)c1nnc(-c2cccc(C)c2I)s1
InChIInChI=1S/C13H16IN3S/c1-4-10(15-3)13-17-16-12(18-13)9-7-5-6-8(2)11(9)14/h5-7,10,15H,4H2,1-3H3
InChIKeyUWPHSHYCOGKTFJ-UHFFFAOYSA-N
XLogP3.79
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.26
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-iodo-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine?
The IUPAC name of 1-[5-(2-iodo-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine (CID 114029802) is 1-[5-(2-iodo-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 1-[5-(2-iodo-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine?
The canonical SMILES for 1-[5-(2-iodo-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine is CCC(NC)c1nnc(-c2cccc(C)c2I)s1.
What is the InChIKey of 1-[5-(2-iodo-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine?
The InChIKey is UWPHSHYCOGKTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16IN3S/c1-4-10(15-3)13-17-16-12(18-13)9-7-5-6-8(2)11(9)14/h5-7,10,15H,4H2,1-3H3.
What are the key properties of 1-[5-(2-iodo-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine?
1-[5-(2-iodo-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine has a molecular weight of 373.26 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-iodo-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 114029802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).