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

C12H21N3OS2 — CID 64806403

IUPAC2-(cyclopropylamino)-2-methyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexan-1-ol
SMILESCC(CO)(CCCCSc1nncs1)NC1CC1
InChIInChI=1S/C12H21N3OS2/c1-12(8-16,14-10-4-5-10)6-2-3-7-17-11-15-13-9-18-11/h9-10,14,16H,2-8H2,1H3
InChIKeyLBGHPEPYDMEKKA-UHFFFAOYSA-N
MW287.45 g/mol
LogP2.30
Rot. Bonds9

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

2-(cyclopropylamino)-2-methyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexan-1-ol (PubChem CID 64806403) has the molecular formula C12H21N3OS2 and a molecular weight of 287.45 g/mol. Its IUPAC name is 2-(cyclopropylamino)-2-methyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexan-1-ol.

Molecular Properties

Compound Name2-(cyclopropylamino)-2-methyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexan-1-ol
PubChem CID64806403
Molecular FormulaC12H21N3OS2
Molecular Weight287.45 g/mol
Exact Mass287.11
IUPAC Name2-(cyclopropylamino)-2-methyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexan-1-ol
SMILESCC(CO)(CCCCSc1nncs1)NC1CC1
InChIInChI=1S/C12H21N3OS2/c1-12(8-16,14-10-4-5-10)6-2-3-7-17-11-15-13-9-18-11/h9-10,14,16H,2-8H2,1H3
InChIKeyLBGHPEPYDMEKKA-UHFFFAOYSA-N
XLogP2.30
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 52.30
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-(cyclopropylamino)-2-methyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexan-1-ol?
The IUPAC name of 2-(cyclopropylamino)-2-methyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexan-1-ol (CID 64806403) is 2-(cyclopropylamino)-2-methyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexan-1-ol.
What is the SMILES notation for 2-(cyclopropylamino)-2-methyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexan-1-ol?
The canonical SMILES for 2-(cyclopropylamino)-2-methyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexan-1-ol is CC(CO)(CCCCSc1nncs1)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-2-methyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexan-1-ol?
The InChIKey is LBGHPEPYDMEKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS2/c1-12(8-16,14-10-4-5-10)6-2-3-7-17-11-15-13-9-18-11/h9-10,14,16H,2-8H2,1H3.
What are the key properties of 2-(cyclopropylamino)-2-methyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexan-1-ol?
2-(cyclopropylamino)-2-methyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexan-1-ol has a molecular weight of 287.45 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-2-methyl-6-(1,3,4-thiadiazol-2-ylsulfanyl)hexan-1-ol is sourced from PubChem (CID 64806403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).