N-methyl-1-[4-(4-propan-2-ylphenyl)thiadiazol-5-yl]methanamine

C13H17N3S — CID 65209058

IUPACN-methyl-1-[4-(4-propan-2-ylphenyl)thiadiazol-5-yl]methanamine
SMILESCNCc1snnc1-c1ccc(C(C)C)cc1
InChIInChI=1S/C13H17N3S/c1-9(2)10-4-6-11(7-5-10)13-12(8-14-3)17-16-15-13/h4-7,9,14H,8H2,1-3H3
InChIKeyURZXDMYPIAKASD-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.05
Rot. Bonds4

About N-methyl-1-[4-(4-propan-2-ylphenyl)thiadiazol-5-yl]methanamine

N-methyl-1-[4-(4-propan-2-ylphenyl)thiadiazol-5-yl]methanamine (PubChem CID 65209058) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is N-methyl-1-[4-(4-propan-2-ylphenyl)thiadiazol-5-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[4-(4-propan-2-ylphenyl)thiadiazol-5-yl]methanamine
PubChem CID65209058
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC NameN-methyl-1-[4-(4-propan-2-ylphenyl)thiadiazol-5-yl]methanamine
SMILESCNCc1snnc1-c1ccc(C(C)C)cc1
InChIInChI=1S/C13H17N3S/c1-9(2)10-4-6-11(7-5-10)13-12(8-14-3)17-16-15-13/h4-7,9,14H,8H2,1-3H3
InChIKeyURZXDMYPIAKASD-UHFFFAOYSA-N
XLogP3.05
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-(4-propan-2-ylphenyl)thiadiazol-5-yl]methanamine?
The IUPAC name of N-methyl-1-[4-(4-propan-2-ylphenyl)thiadiazol-5-yl]methanamine (CID 65209058) is N-methyl-1-[4-(4-propan-2-ylphenyl)thiadiazol-5-yl]methanamine.
What is the SMILES notation for N-methyl-1-[4-(4-propan-2-ylphenyl)thiadiazol-5-yl]methanamine?
The canonical SMILES for N-methyl-1-[4-(4-propan-2-ylphenyl)thiadiazol-5-yl]methanamine is CNCc1snnc1-c1ccc(C(C)C)cc1.
What is the InChIKey of N-methyl-1-[4-(4-propan-2-ylphenyl)thiadiazol-5-yl]methanamine?
The InChIKey is URZXDMYPIAKASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-9(2)10-4-6-11(7-5-10)13-12(8-14-3)17-16-15-13/h4-7,9,14H,8H2,1-3H3.
What are the key properties of N-methyl-1-[4-(4-propan-2-ylphenyl)thiadiazol-5-yl]methanamine?
N-methyl-1-[4-(4-propan-2-ylphenyl)thiadiazol-5-yl]methanamine has a molecular weight of 247.37 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-(4-propan-2-ylphenyl)thiadiazol-5-yl]methanamine is sourced from PubChem (CID 65209058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).