3-[2-methylpropyl-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanenitrile

C12H20N4S — CID 65272434

IUPAC3-[2-methylpropyl-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanenitrile
SMILESCC(C)CN(CCC#N)c1nc(C(C)C)ns1
InChIInChI=1S/C12H20N4S/c1-9(2)8-16(7-5-6-13)12-14-11(10(3)4)15-17-12/h9-10H,5,7-8H2,1-4H3
InChIKeySNLFPYCCWXWUOT-UHFFFAOYSA-N
MW252.39 g/mol
LogP3.04
Rot. Bonds6

About 3-[2-methylpropyl-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanenitrile

3-[2-methylpropyl-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanenitrile (PubChem CID 65272434) has the molecular formula C12H20N4S and a molecular weight of 252.39 g/mol. Its IUPAC name is 3-[2-methylpropyl-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[2-methylpropyl-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanenitrile
PubChem CID65272434
Molecular FormulaC12H20N4S
Molecular Weight252.39 g/mol
Exact Mass252.14
IUPAC Name3-[2-methylpropyl-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanenitrile
SMILESCC(C)CN(CCC#N)c1nc(C(C)C)ns1
InChIInChI=1S/C12H20N4S/c1-9(2)8-16(7-5-6-13)12-14-11(10(3)4)15-17-12/h9-10H,5,7-8H2,1-4H3
InChIKeySNLFPYCCWXWUOT-UHFFFAOYSA-N
XLogP3.04
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.39
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-Ethyl-1,2,4-thiadiazol-5-yl)-2,6-dimethylpiperazin-1-yl]acetonitrile
CID 126829220
3-[Ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]-2-methylpropanenitrile
CID 107304503
3-[Ethyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile
CID 107304504
2-Methyl-3-[methyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile
CID 107304505
3-[2-Methylpropyl-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanenitrile
CID 113943894
N-cyclobutyl-N-methyl-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 71861336
N,N-dimethyl-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
CID 58970590
N,N-diethyl-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
CID 58970596
3-methyl-N,N-di(propan-2-yl)-1,2,4-thiadiazol-5-amine
CID 59598907
3-Ethyl-5-(4-propylpiperazin-1-yl)-1,2,4-thiadiazole
CID 90141837
3-Ethyl-5-(4-methylpiperazin-1-yl)-1,2,4-thiadiazole
CID 90141839
5-Piperidin-1-yl-3-propan-2-yl-1,2,4-thiadiazole
CID 130161907

Frequently Asked Questions

What is the IUPAC name of 3-[2-methylpropyl-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanenitrile?
The IUPAC name of 3-[2-methylpropyl-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanenitrile (CID 65272434) is 3-[2-methylpropyl-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanenitrile.
What is the SMILES notation for 3-[2-methylpropyl-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanenitrile?
The canonical SMILES for 3-[2-methylpropyl-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanenitrile is CC(C)CN(CCC#N)c1nc(C(C)C)ns1.
What is the InChIKey of 3-[2-methylpropyl-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanenitrile?
The InChIKey is SNLFPYCCWXWUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4S/c1-9(2)8-16(7-5-6-13)12-14-11(10(3)4)15-17-12/h9-10H,5,7-8H2,1-4H3.
What are the key properties of 3-[2-methylpropyl-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanenitrile?
3-[2-methylpropyl-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanenitrile has a molecular weight of 252.39 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylpropyl-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanenitrile is sourced from PubChem (CID 65272434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).