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

C11H21N3OS2 — CID 62577416

IUPACN-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3-propan-2-yloxypropan-1-amine
SMILESCc1nnc(SCCNCCCOC(C)C)s1
InChIInChI=1S/C11H21N3OS2/c1-9(2)15-7-4-5-12-6-8-16-11-14-13-10(3)17-11/h9,12H,4-8H2,1-3H3
InChIKeyKMVZVSDXUWDSAH-UHFFFAOYSA-N
MW275.44 g/mol
LogP2.34
Rot. Bonds9

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

N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3-propan-2-yloxypropan-1-amine (PubChem CID 62577416) has the molecular formula C11H21N3OS2 and a molecular weight of 275.44 g/mol. Its IUPAC name is N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3-propan-2-yloxypropan-1-amine.

Molecular Properties

Compound NameN-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3-propan-2-yloxypropan-1-amine
PubChem CID62577416
Molecular FormulaC11H21N3OS2
Molecular Weight275.44 g/mol
Exact Mass275.11
IUPAC NameN-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3-propan-2-yloxypropan-1-amine
SMILESCc1nnc(SCCNCCCOC(C)C)s1
InChIInChI=1S/C11H21N3OS2/c1-9(2)15-7-4-5-12-6-8-16-11-14-13-10(3)17-11/h9,12H,4-8H2,1-3H3
InChIKeyKMVZVSDXUWDSAH-UHFFFAOYSA-N
XLogP2.34
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 52.34
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3-propan-2-yloxypropan-1-amine?
The IUPAC name of N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3-propan-2-yloxypropan-1-amine (CID 62577416) is N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3-propan-2-yloxypropan-1-amine.
What is the SMILES notation for N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3-propan-2-yloxypropan-1-amine?
The canonical SMILES for N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3-propan-2-yloxypropan-1-amine is Cc1nnc(SCCNCCCOC(C)C)s1.
What is the InChIKey of N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3-propan-2-yloxypropan-1-amine?
The InChIKey is KMVZVSDXUWDSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3OS2/c1-9(2)15-7-4-5-12-6-8-16-11-14-13-10(3)17-11/h9,12H,4-8H2,1-3H3.
What are the key properties of N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3-propan-2-yloxypropan-1-amine?
N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3-propan-2-yloxypropan-1-amine has a molecular weight of 275.44 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-3-propan-2-yloxypropan-1-amine is sourced from PubChem (CID 62577416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).