N,N-diethyl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine

C12H22N4S2 — CID 126807207

IUPACN,N-diethyl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine
SMILESCCN(CC)CCSc1nnc(N2CCCC2)s1
InChIInChI=1S/C12H22N4S2/c1-3-15(4-2)9-10-17-12-14-13-11(18-12)16-7-5-6-8-16/h3-10H2,1-2H3
InChIKeyDBSCFKGKKUMHBQ-UHFFFAOYSA-N
MW286.47 g/mol
LogP2.57
Rot. Bonds7

About N,N-diethyl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine

N,N-diethyl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine (PubChem CID 126807207) has the molecular formula C12H22N4S2 and a molecular weight of 286.47 g/mol. Its IUPAC name is N,N-diethyl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine
PubChem CID126807207
Molecular FormulaC12H22N4S2
Molecular Weight286.47 g/mol
Exact Mass286.13
IUPAC NameN,N-diethyl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine
SMILESCCN(CC)CCSc1nnc(N2CCCC2)s1
InChIInChI=1S/C12H22N4S2/c1-3-15(4-2)9-10-17-12-14-13-11(18-12)16-7-5-6-8-16/h3-10H2,1-2H3
InChIKeyDBSCFKGKKUMHBQ-UHFFFAOYSA-N
XLogP2.57
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.47
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine?
The IUPAC name of N,N-diethyl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine (CID 126807207) is N,N-diethyl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine.
What is the SMILES notation for N,N-diethyl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine?
The canonical SMILES for N,N-diethyl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine is CCN(CC)CCSc1nnc(N2CCCC2)s1.
What is the InChIKey of N,N-diethyl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine?
The InChIKey is DBSCFKGKKUMHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S2/c1-3-15(4-2)9-10-17-12-14-13-11(18-12)16-7-5-6-8-16/h3-10H2,1-2H3.
What are the key properties of N,N-diethyl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine?
N,N-diethyl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine has a molecular weight of 286.47 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine is sourced from PubChem (CID 126807207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).