1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(propylamino)propan-2-ol

C9H17N3OS3 — CID 115383078

IUPAC1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)CSc1nnc(SC)s1
InChIInChI=1S/C9H17N3OS3/c1-3-4-10-5-7(13)6-15-9-12-11-8(14-2)16-9/h7,10,13H,3-6H2,1-2H3
InChIKeyIYDWMWDBWAPENX-UHFFFAOYSA-N
MW279.46 g/mol
LogP1.71
Rot. Bonds8

About 1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(propylamino)propan-2-ol

1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(propylamino)propan-2-ol (PubChem CID 115383078) has the molecular formula C9H17N3OS3 and a molecular weight of 279.46 g/mol. Its IUPAC name is 1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(propylamino)propan-2-ol.

Molecular Properties

Compound Name1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(propylamino)propan-2-ol
PubChem CID115383078
Molecular FormulaC9H17N3OS3
Molecular Weight279.46 g/mol
Exact Mass279.05
IUPAC Name1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)CSc1nnc(SC)s1
InChIInChI=1S/C9H17N3OS3/c1-3-4-10-5-7(13)6-15-9-12-11-8(14-2)16-9/h7,10,13H,3-6H2,1-2H3
InChIKeyIYDWMWDBWAPENX-UHFFFAOYSA-N
XLogP1.71
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.46
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(Cyclopropylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propan-2-ol
CID 43166400
1-(Propan-2-ylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propan-2-ol
CID 43166401
1-(Propylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propan-2-ol
CID 43166402
1-(Ethylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propan-2-ol
CID 43166403
1-(Methylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propan-2-ol
CID 43188141
1-(Methylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol
CID 60876762
1-[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(propan-2-ylamino)propan-2-ol
CID 60876943
1-[(5-Methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(propylamino)propan-2-ol
CID 60876944
1-(Ethylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-ol
CID 60876945
1-[[5-(Dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(ethylamino)propan-2-ol
CID 63737132
1-[[5-(Dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-(propylamino)propan-2-ol
CID 63737300
2-(Propylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-ol
CID 64805796

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(propylamino)propan-2-ol?
The IUPAC name of 1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(propylamino)propan-2-ol (CID 115383078) is 1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(propylamino)propan-2-ol.
What is the SMILES notation for 1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(propylamino)propan-2-ol?
The canonical SMILES for 1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(propylamino)propan-2-ol is CCCNCC(O)CSc1nnc(SC)s1.
What is the InChIKey of 1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(propylamino)propan-2-ol?
The InChIKey is IYDWMWDBWAPENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS3/c1-3-4-10-5-7(13)6-15-9-12-11-8(14-2)16-9/h7,10,13H,3-6H2,1-2H3.
What are the key properties of 1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(propylamino)propan-2-ol?
1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(propylamino)propan-2-ol has a molecular weight of 279.46 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-(propylamino)propan-2-ol is sourced from PubChem (CID 115383078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).