2-methyl-2-(propylamino)-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexan-1-ol

C12H23N3OS2 — CID 64806407

IUPAC2-methyl-2-(propylamino)-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexan-1-ol
SMILESCCCNC(C)(CO)CCCCSc1nncs1
InChIInChI=1S/C12H23N3OS2/c1-3-7-13-12(2,9-16)6-4-5-8-17-11-15-14-10-18-11/h10,13,16H,3-9H2,1-2H3
InChIKeyJCXWPDZHFSHIGE-UHFFFAOYSA-N
MW289.47 g/mol
LogP2.55
Rot. Bonds10

About 2-methyl-2-(propylamino)-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexan-1-ol

2-methyl-2-(propylamino)-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexan-1-ol (PubChem CID 64806407) has the molecular formula C12H23N3OS2 and a molecular weight of 289.47 g/mol. Its IUPAC name is 2-methyl-2-(propylamino)-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexan-1-ol.

Molecular Properties

Compound Name2-methyl-2-(propylamino)-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexan-1-ol
PubChem CID64806407
Molecular FormulaC12H23N3OS2
Molecular Weight289.47 g/mol
Exact Mass289.13
IUPAC Name2-methyl-2-(propylamino)-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexan-1-ol
SMILESCCCNC(C)(CO)CCCCSc1nncs1
InChIInChI=1S/C12H23N3OS2/c1-3-7-13-12(2,9-16)6-4-5-8-17-11-15-14-10-18-11/h10,13,16H,3-9H2,1-2H3
InChIKeyJCXWPDZHFSHIGE-UHFFFAOYSA-N
XLogP2.55
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 52.55
H-Bond Donors ≤ 52
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 2-methyl-2-(propylamino)-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexan-1-ol?
The IUPAC name of 2-methyl-2-(propylamino)-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexan-1-ol (CID 64806407) is 2-methyl-2-(propylamino)-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexan-1-ol.
What is the SMILES notation for 2-methyl-2-(propylamino)-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexan-1-ol?
The canonical SMILES for 2-methyl-2-(propylamino)-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexan-1-ol is CCCNC(C)(CO)CCCCSc1nncs1.
What is the InChIKey of 2-methyl-2-(propylamino)-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexan-1-ol?
The InChIKey is JCXWPDZHFSHIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS2/c1-3-7-13-12(2,9-16)6-4-5-8-17-11-15-14-10-18-11/h10,13,16H,3-9H2,1-2H3.
What are the key properties of 2-methyl-2-(propylamino)-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexan-1-ol?
2-methyl-2-(propylamino)-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexan-1-ol has a molecular weight of 289.47 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(propylamino)-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexan-1-ol is sourced from PubChem (CID 64806407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).