N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine

C14H17N3O2S — CID 133358618

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCC(C)c1nsc(NCCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C14H17N3O2S/c1-9(2)13-16-14(20-17-13)15-6-5-10-3-4-11-12(7-10)19-8-18-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,16,17)
InChIKeyPPYAKFKCZVJJSM-UHFFFAOYSA-N
MW291.38 g/mol
LogP3.04
Rot. Bonds5

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine

N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine (PubChem CID 133358618) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
PubChem CID133358618
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCC(C)c1nsc(NCCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C14H17N3O2S/c1-9(2)13-16-14(20-17-13)15-6-5-10-3-4-11-12(7-10)19-8-18-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,16,17)
InChIKeyPPYAKFKCZVJJSM-UHFFFAOYSA-N
XLogP3.04
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 65271372
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine
CID 133358615
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-propyl-1,2,4-thiadiazol-5-amine
CID 65271428
6-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-N,4-N-bis(1,3-benzodioxol-5-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 177395032
2-[2-(1,3-benzodioxol-5-yl)ethylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 18166989
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
CID 133352016
1-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropane-1,2-diamine
CID 115136120
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-ethyl-1,3-thiazol-2-amine
CID 62962812
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-difluoroethanamine
CID 167488947
N-(1,3-benzodioxol-5-ylmethyl)-5-propan-2-yl-1,3,4-thiadiazol-2-amine
CID 133365786
4-(1,3-benzodioxol-5-yl)-N-propan-2-ylbutan-1-amine
CID 98014825
2-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-1,1-dimethylhydrazine
CID 83005657

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine (CID 133358618) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine is CC(C)c1nsc(NCCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The InChIKey is PPYAKFKCZVJJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-9(2)13-16-14(20-17-13)15-6-5-10-3-4-11-12(7-10)19-8-18-11/h3-4,7,9H,5-6,8H2,1-2H3,(H,15,16,17).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine has a molecular weight of 291.38 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 133358618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).