2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)pentan-1-ol

C12H23N3OS2 — CID 64808090

IUPAC2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)pentan-1-ol
SMILESCc1nnc(SC(C)CC(C)(CO)NC(C)C)s1
InChIInChI=1S/C12H23N3OS2/c1-8(2)13-12(5,7-16)6-9(3)17-11-15-14-10(4)18-11/h8-9,13,16H,6-7H2,1-5H3
InChIKeyYTHWSWCGUZPHAU-UHFFFAOYSA-N
MW289.47 g/mol
LogP2.47
Rot. Bonds7

About 2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)pentan-1-ol

2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)pentan-1-ol (PubChem CID 64808090) has the molecular formula C12H23N3OS2 and a molecular weight of 289.47 g/mol. Its IUPAC name is 2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)pentan-1-ol.

Molecular Properties

Compound Name2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)pentan-1-ol
PubChem CID64808090
Molecular FormulaC12H23N3OS2
Molecular Weight289.47 g/mol
Exact Mass289.13
IUPAC Name2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)pentan-1-ol
SMILESCc1nnc(SC(C)CC(C)(CO)NC(C)C)s1
InChIInChI=1S/C12H23N3OS2/c1-8(2)13-12(5,7-16)6-9(3)17-11-15-14-10(4)18-11/h8-9,13,16H,6-7H2,1-5H3
InChIKeyYTHWSWCGUZPHAU-UHFFFAOYSA-N
XLogP2.47
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)pentan-1-ol?
The IUPAC name of 2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)pentan-1-ol (CID 64808090) is 2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)pentan-1-ol.
What is the SMILES notation for 2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)pentan-1-ol?
The canonical SMILES for 2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)pentan-1-ol is Cc1nnc(SC(C)CC(C)(CO)NC(C)C)s1.
What is the InChIKey of 2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)pentan-1-ol?
The InChIKey is YTHWSWCGUZPHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS2/c1-8(2)13-12(5,7-16)6-9(3)17-11-15-14-10(4)18-11/h8-9,13,16H,6-7H2,1-5H3.
What are the key properties of 2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)pentan-1-ol?
2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)pentan-1-ol has a molecular weight of 289.47 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)pentan-1-ol is sourced from PubChem (CID 64808090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).