5-(aminomethyl)-N-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-amine

C10H10N4O2S — CID 82480840

IUPAC5-(aminomethyl)-N-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-amine
SMILESNCc1nnc(Nc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C10H10N4O2S/c11-4-9-13-14-10(17-9)12-6-1-2-7-8(3-6)16-5-15-7/h1-3H,4-5,11H2,(H,12,14)
InChIKeyWBENENDEWVOWDF-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.47
Rot. Bonds3

About 5-(aminomethyl)-N-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-amine

5-(aminomethyl)-N-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-amine (PubChem CID 82480840) has the molecular formula C10H10N4O2S and a molecular weight of 250.28 g/mol. Its IUPAC name is 5-(aminomethyl)-N-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(aminomethyl)-N-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-amine
PubChem CID82480840
Molecular FormulaC10H10N4O2S
Molecular Weight250.28 g/mol
Exact Mass250.05
IUPAC Name5-(aminomethyl)-N-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-amine
SMILESNCc1nnc(Nc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C10H10N4O2S/c11-4-9-13-14-10(17-9)12-6-1-2-7-8(3-6)16-5-15-7/h1-3H,4-5,11H2,(H,12,14)
InChIKeyWBENENDEWVOWDF-UHFFFAOYSA-N
XLogP1.47
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(1,3-benzodioxol-5-ylmethoxymethyl)-1,3,4-thiadiazol-2-yl]hydrazine
CID 80614802
2-(1,3-benzodioxol-5-ylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 84560461
N-(1,3-benzodioxol-5-yl)-5-fluoro-1,3-benzothiazol-2-amine
CID 43306395
4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
CID 22542016
4-(1,3-benzodioxol-5-ylamino)pyridine-2-carbothioamide
CID 55156079
ethyl 2-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]acetate
CID 84564759
N-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,3-thiazol-2-amine
CID 29068023
5-(aminomethyl)-N-(1,3-benzodioxol-5-yl)thiophene-2-sulfonamide
CID 43332813
N-(1,3-benzodioxol-5-yl)-6-hydrazinylpyridin-2-amine
CID 80920460
2-amino-N-(1,3-benzodioxol-5-yl)acetamide
CID 22690417
N-(1,3-benzodioxol-5-yl)-4-methylsulfanyl-1,3-benzothiazol-2-amine
CID 43969103
N-(1,3-benzodioxol-5-yl)-5-tert-butyl-1,3,4-oxadiazol-2-amine
CID 110456272

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(aminomethyl)-N-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-amine (CID 82480840) is 5-(aminomethyl)-N-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(aminomethyl)-N-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(aminomethyl)-N-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-amine is NCc1nnc(Nc2ccc3c(c2)OCO3)s1.
What is the InChIKey of 5-(aminomethyl)-N-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-amine?
The InChIKey is WBENENDEWVOWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S/c11-4-9-13-14-10(17-9)12-6-1-2-7-8(3-6)16-5-15-7/h1-3H,4-5,11H2,(H,12,14).
What are the key properties of 5-(aminomethyl)-N-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-amine?
5-(aminomethyl)-N-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-amine has a molecular weight of 250.28 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 82480840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).