3-(azepan-1-yl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine

C12H22N4S — CID 65267644

IUPAC3-(azepan-1-yl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)CNc1nc(N2CCCCCC2)ns1
InChIInChI=1S/C12H22N4S/c1-10(2)9-13-12-14-11(15-17-12)16-7-5-3-4-6-8-16/h10H,3-9H2,1-2H3,(H,13,14,15)
InChIKeyPFCOIOJXDORQID-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.99
Rot. Bonds4

About 3-(azepan-1-yl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine

3-(azepan-1-yl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine (PubChem CID 65267644) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 3-(azepan-1-yl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-(azepan-1-yl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
PubChem CID65267644
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name3-(azepan-1-yl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
SMILESCC(C)CNc1nc(N2CCCCCC2)ns1
InChIInChI=1S/C12H22N4S/c1-10(2)9-13-12-14-11(15-17-12)16-7-5-3-4-6-8-16/h10H,3-9H2,1-2H3,(H,13,14,15)
InChIKeyPFCOIOJXDORQID-UHFFFAOYSA-N
XLogP2.99
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-N-decyl-5-N,5-N-bis(2-methylpropyl)-1,2,4-thiadiazole-3,5-diamine
CID 10155913
3-N-decyl-5-N,5-N-bis(2-ethylhexyl)-1,2,4-thiadiazole-3,5-diamine
CID 10184346
3-(Azepan-1-yl)-1,2,4-thiadiazol-5-amine
CID 28908362
N-[2-(azepan-1-yl)ethyl]-3-methyl-1,2,4-thiadiazol-5-amine
CID 65267808
3-N,3-N-diethyl-5-N-(2-methylpropyl)-1,2,4-thiadiazole-3,5-diamine
CID 65267819
N-(2-methylpropyl)-3-pyrrolidin-1-yl-1,2,4-thiadiazol-5-amine
CID 65268339
3-(azepan-1-yl)-N-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
CID 65268346
3-N,3-N-diethyl-5-N-propyl-1,2,4-thiadiazole-3,5-diamine
CID 65268472
3-(azepan-1-yl)-N-ethyl-1,2,4-thiadiazol-5-amine
CID 65268634
3-piperidin-1-yl-N-propyl-1,2,4-thiadiazol-5-amine
CID 65268699
3-(azepan-1-yl)-N-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 65268711
3-(azepan-1-yl)-N-tert-butyl-1,2,4-thiadiazol-5-amine
CID 65268841

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-(azepan-1-yl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine (CID 65267644) is 3-(azepan-1-yl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-(azepan-1-yl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-(azepan-1-yl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine is CC(C)CNc1nc(N2CCCCCC2)ns1.
What is the InChIKey of 3-(azepan-1-yl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is PFCOIOJXDORQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-10(2)9-13-12-14-11(15-17-12)16-7-5-3-4-6-8-16/h10H,3-9H2,1-2H3,(H,13,14,15).
What are the key properties of 3-(azepan-1-yl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine?
3-(azepan-1-yl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 254.40 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65267644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).