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

C10H19N3O2S2 — CID 113422543

IUPACN-ethyl-3-[5-(1-methylsulfonylethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESCCNCCCc1nnc(C(C)S(C)(=O)=O)s1
InChIInChI=1S/C10H19N3O2S2/c1-4-11-7-5-6-9-12-13-10(16-9)8(2)17(3,14)15/h8,11H,4-7H2,1-3H3
InChIKeyRHXRTBHUOSPTTF-UHFFFAOYSA-N
MW277.42 g/mol
LogP1.19
Rot. Bonds7

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

N-ethyl-3-[5-(1-methylsulfonylethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine (PubChem CID 113422543) has the molecular formula C10H19N3O2S2 and a molecular weight of 277.42 g/mol. Its IUPAC name is N-ethyl-3-[5-(1-methylsulfonylethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-[5-(1-methylsulfonylethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
PubChem CID113422543
Molecular FormulaC10H19N3O2S2
Molecular Weight277.42 g/mol
Exact Mass277.09
IUPAC NameN-ethyl-3-[5-(1-methylsulfonylethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESCCNCCCc1nnc(C(C)S(C)(=O)=O)s1
InChIInChI=1S/C10H19N3O2S2/c1-4-11-7-5-6-9-12-13-10(16-9)8(2)17(3,14)15/h8,11H,4-7H2,1-3H3
InChIKeyRHXRTBHUOSPTTF-UHFFFAOYSA-N
XLogP1.19
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-3-[5-(1-methylsulfonylethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 104522764
3-[5-(dicyclopropylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
CID 112745188
N-ethyl-3-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 103022742
3-[5-(cycloheptylmethyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
CID 114459300
3-[5-(4-bromo-3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
CID 81306922
2-methyl-N-[3-[5-(propoxymethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-1-amine
CID 107941994
N-[3-[5-(1-cyclopropylethyl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine
CID 83151255
3-[5-(2,2-dimethylcyclohexyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
CID 107185500
3-[5-(2-bromo-5-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpropan-1-amine
CID 81116623
N-ethyl-3-methylsulfonylbutan-1-amine
CID 143593349
N-[[4-ethyl-2-(1-methylsulfonylethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 116633346
N-ethyl-3-(4-methylsulfonylphenyl)propan-1-amine
CID 98015477

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[5-(1-methylsulfonylethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The IUPAC name of N-ethyl-3-[5-(1-methylsulfonylethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine (CID 113422543) is N-ethyl-3-[5-(1-methylsulfonylethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine.
What is the SMILES notation for N-ethyl-3-[5-(1-methylsulfonylethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The canonical SMILES for N-ethyl-3-[5-(1-methylsulfonylethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine is CCNCCCc1nnc(C(C)S(C)(=O)=O)s1.
What is the InChIKey of N-ethyl-3-[5-(1-methylsulfonylethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The InChIKey is RHXRTBHUOSPTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2S2/c1-4-11-7-5-6-9-12-13-10(16-9)8(2)17(3,14)15/h8,11H,4-7H2,1-3H3.
What are the key properties of N-ethyl-3-[5-(1-methylsulfonylethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
N-ethyl-3-[5-(1-methylsulfonylethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine has a molecular weight of 277.42 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[5-(1-methylsulfonylethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 113422543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).