N-[(5-hexan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2-methylpropan-1-amine

C13H25N3S — CID 114247137

IUPACN-[(5-hexan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2-methylpropan-1-amine
SMILESCCCCC(C)c1nnc(CNCC(C)C)s1
InChIInChI=1S/C13H25N3S/c1-5-6-7-11(4)13-16-15-12(17-13)9-14-8-10(2)3/h10-11,14H,5-9H2,1-4H3
InChIKeyRQFGHGUGLMBXHD-UHFFFAOYSA-N
MW255.43 g/mol
LogP3.58
Rot. Bonds8

About N-[(5-hexan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2-methylpropan-1-amine

N-[(5-hexan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2-methylpropan-1-amine (PubChem CID 114247137) has the molecular formula C13H25N3S and a molecular weight of 255.43 g/mol. Its IUPAC name is N-[(5-hexan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(5-hexan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2-methylpropan-1-amine
PubChem CID114247137
Molecular FormulaC13H25N3S
Molecular Weight255.43 g/mol
Exact Mass255.18
IUPAC NameN-[(5-hexan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2-methylpropan-1-amine
SMILESCCCCC(C)c1nnc(CNCC(C)C)s1
InChIInChI=1S/C13H25N3S/c1-5-6-7-11(4)13-16-15-12(17-13)9-14-8-10(2)3/h10-11,14H,5-9H2,1-4H3
InChIKeyRQFGHGUGLMBXHD-UHFFFAOYSA-N
XLogP3.58
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-hexan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(5-hexan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2-methylpropan-1-amine (CID 114247137) is N-[(5-hexan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(5-hexan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(5-hexan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2-methylpropan-1-amine is CCCCC(C)c1nnc(CNCC(C)C)s1.
What is the InChIKey of N-[(5-hexan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2-methylpropan-1-amine?
The InChIKey is RQFGHGUGLMBXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3S/c1-5-6-7-11(4)13-16-15-12(17-13)9-14-8-10(2)3/h10-11,14H,5-9H2,1-4H3.
What are the key properties of N-[(5-hexan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2-methylpropan-1-amine?
N-[(5-hexan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2-methylpropan-1-amine has a molecular weight of 255.43 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-hexan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 114247137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).