2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propylamino)hexan-1-ol

C13H25N3OS2 — CID 64808290

IUPAC2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propylamino)hexan-1-ol
SMILESCCCNC(C)(CO)CCCCSc1nnc(C)s1
InChIInChI=1S/C13H25N3OS2/c1-4-8-14-13(3,10-17)7-5-6-9-18-12-16-15-11(2)19-12/h14,17H,4-10H2,1-3H3
InChIKeyLKIYBVJSLSRAJC-UHFFFAOYSA-N
MW303.50 g/mol
LogP2.86
Rot. Bonds10

About 2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propylamino)hexan-1-ol

2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propylamino)hexan-1-ol (PubChem CID 64808290) has the molecular formula C13H25N3OS2 and a molecular weight of 303.50 g/mol. Its IUPAC name is 2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propylamino)hexan-1-ol.

Molecular Properties

Compound Name2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propylamino)hexan-1-ol
PubChem CID64808290
Molecular FormulaC13H25N3OS2
Molecular Weight303.50 g/mol
Exact Mass303.14
IUPAC Name2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propylamino)hexan-1-ol
SMILESCCCNC(C)(CO)CCCCSc1nnc(C)s1
InChIInChI=1S/C13H25N3OS2/c1-4-8-14-13(3,10-17)7-5-6-9-18-12-16-15-11(2)19-12/h14,17H,4-10H2,1-3H3
InChIKeyLKIYBVJSLSRAJC-UHFFFAOYSA-N
XLogP2.86
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.50
LogP ≤ 52.86
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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Related Compounds

5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propylamino)pentan-1-ol
CID 64806496
N-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine
CID 62577599
2-methyl-5-(5-methylpyrimidin-2-yl)sulfanyl-2-(propylamino)pentan-1-ol
CID 64819456
6-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)hexan-1-ol
CID 64806590
2-(ethylamino)-2-methyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexan-1-ol
CID 64806619
6-(3-methoxypropylsulfanyl)-2-methyl-2-(propylamino)hexan-1-ol
CID 64806971
5-(4-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)pentan-1-ol
CID 64821527
6-(3-bromophenyl)sulfanyl-2-methyl-2-(propylamino)hexan-1-ol
CID 64807356
6-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(propylamino)hexan-1-ol
CID 64810240
2-methyl-2-(propylamino)-4-propylsulfanylbutan-1-ol
CID 64818839
N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]hexan-1-amine
CID 62577413
N-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine
CID 61386393

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propylamino)hexan-1-ol?
The IUPAC name of 2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propylamino)hexan-1-ol (CID 64808290) is 2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propylamino)hexan-1-ol.
What is the SMILES notation for 2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propylamino)hexan-1-ol?
The canonical SMILES for 2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propylamino)hexan-1-ol is CCCNC(C)(CO)CCCCSc1nnc(C)s1.
What is the InChIKey of 2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propylamino)hexan-1-ol?
The InChIKey is LKIYBVJSLSRAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS2/c1-4-8-14-13(3,10-17)7-5-6-9-18-12-16-15-11(2)19-12/h14,17H,4-10H2,1-3H3.
What are the key properties of 2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propylamino)hexan-1-ol?
2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propylamino)hexan-1-ol has a molecular weight of 303.50 g/mol, XLogP of 2.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propylamino)hexan-1-ol is sourced from PubChem (CID 64808290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).