N-[[5-(3-iodophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine

C12H14IN3OS — CID 80620568

IUPACN-[[5-(3-iodophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(Oc2cccc(I)c2)s1
InChIInChI=1S/C12H14IN3OS/c1-2-6-14-8-11-15-16-12(18-11)17-10-5-3-4-9(13)7-10/h3-5,7,14H,2,6,8H2,1H3
InChIKeyGTMQSEVWZBHOQV-UHFFFAOYSA-N
MW375.24 g/mol
LogP3.43
Rot. Bonds6

About N-[[5-(3-iodophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine

N-[[5-(3-iodophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (PubChem CID 80620568) has the molecular formula C12H14IN3OS and a molecular weight of 375.24 g/mol. Its IUPAC name is N-[[5-(3-iodophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(3-iodophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
PubChem CID80620568
Molecular FormulaC12H14IN3OS
Molecular Weight375.24 g/mol
Exact Mass374.99
IUPAC NameN-[[5-(3-iodophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(Oc2cccc(I)c2)s1
InChIInChI=1S/C12H14IN3OS/c1-2-6-14-8-11-15-16-12(18-11)17-10-5-3-4-9(13)7-10/h3-5,7,14H,2,6,8H2,1H3
InChIKeyGTMQSEVWZBHOQV-UHFFFAOYSA-N
XLogP3.43
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(3-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80619929
N-[(5-quinolin-3-yloxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine
CID 107387765
N-[[5-(3-tert-butylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80620300
N-[[5-(2-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80620017
N-[[5-(3-ethylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
CID 80623632
N-[[2-(3-iodophenoxy)-1,3-oxazol-4-yl]methyl]propan-1-amine
CID 113378029
N-[[5-(3-bromophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
CID 80620023
1-[5-(3-fluorophenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
CID 80620026
N-[[5-(2-bromo-4-chlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80620748
N-[[5-(3-methoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 80624786
N-[[5-(2,5-dimethylpyrazol-3-yl)oxy-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 81346533
N-[[5-[(3-iodophenoxy)methyl]furan-2-yl]methyl]propan-1-amine
CID 55077107

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-iodophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(3-iodophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (CID 80620568) is N-[[5-(3-iodophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(3-iodophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(3-iodophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is CCCNCc1nnc(Oc2cccc(I)c2)s1.
What is the InChIKey of N-[[5-(3-iodophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is GTMQSEVWZBHOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN3OS/c1-2-6-14-8-11-15-16-12(18-11)17-10-5-3-4-9(13)7-10/h3-5,7,14H,2,6,8H2,1H3.
What are the key properties of N-[[5-(3-iodophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
N-[[5-(3-iodophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 375.24 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-iodophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 80620568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).