N-methyl-5-(4-methylpentoxymethyl)-1,3,4-thiadiazol-2-amine

C10H19N3OS — CID 80607860

IUPACN-methyl-5-(4-methylpentoxymethyl)-1,3,4-thiadiazol-2-amine
SMILESCNc1nnc(COCCCC(C)C)s1
InChIInChI=1S/C10H19N3OS/c1-8(2)5-4-6-14-7-9-12-13-10(11-3)15-9/h8H,4-7H2,1-3H3,(H,11,13)
InChIKeyOZDIQLIPKRBRHA-UHFFFAOYSA-N
MW229.35 g/mol
LogP2.53
Rot. Bonds7

About N-methyl-5-(4-methylpentoxymethyl)-1,3,4-thiadiazol-2-amine

N-methyl-5-(4-methylpentoxymethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 80607860) has the molecular formula C10H19N3OS and a molecular weight of 229.35 g/mol. Its IUPAC name is N-methyl-5-(4-methylpentoxymethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-methyl-5-(4-methylpentoxymethyl)-1,3,4-thiadiazol-2-amine
PubChem CID80607860
Molecular FormulaC10H19N3OS
Molecular Weight229.35 g/mol
Exact Mass229.12
IUPAC NameN-methyl-5-(4-methylpentoxymethyl)-1,3,4-thiadiazol-2-amine
SMILESCNc1nnc(COCCCC(C)C)s1
InChIInChI=1S/C10H19N3OS/c1-8(2)5-4-6-14-7-9-12-13-10(11-3)15-9/h8H,4-7H2,1-3H3,(H,11,13)
InChIKeyOZDIQLIPKRBRHA-UHFFFAOYSA-N
XLogP2.53
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-5-(4-methylpentoxymethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-methyl-5-(4-methylpentoxymethyl)-1,3,4-thiadiazol-2-amine (CID 80607860) is N-methyl-5-(4-methylpentoxymethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-methyl-5-(4-methylpentoxymethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-methyl-5-(4-methylpentoxymethyl)-1,3,4-thiadiazol-2-amine is CNc1nnc(COCCCC(C)C)s1.
What is the InChIKey of N-methyl-5-(4-methylpentoxymethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is OZDIQLIPKRBRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3OS/c1-8(2)5-4-6-14-7-9-12-13-10(11-3)15-9/h8H,4-7H2,1-3H3,(H,11,13).
What are the key properties of N-methyl-5-(4-methylpentoxymethyl)-1,3,4-thiadiazol-2-amine?
N-methyl-5-(4-methylpentoxymethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 229.35 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-(4-methylpentoxymethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80607860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).