N-[cyclopropyl(phenyl)methyl]-1,2,4-thiadiazol-5-amine

C12H13N3S — CID 133408385

IUPACN-[cyclopropyl(phenyl)methyl]-1,2,4-thiadiazol-5-amine
SMILESc1ccc(C(Nc2ncns2)C2CC2)cc1
InChIInChI=1S/C12H13N3S/c1-2-4-9(5-3-1)11(10-6-7-10)15-12-13-8-14-16-12/h1-5,8,10-11H,6-7H2,(H,13,14,15)
InChIKeyJFYFTIYZUVFQCI-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.10
Rot. Bonds4

About N-[cyclopropyl(phenyl)methyl]-1,2,4-thiadiazol-5-amine

N-[cyclopropyl(phenyl)methyl]-1,2,4-thiadiazol-5-amine (PubChem CID 133408385) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is N-[cyclopropyl(phenyl)methyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[cyclopropyl(phenyl)methyl]-1,2,4-thiadiazol-5-amine
PubChem CID133408385
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC NameN-[cyclopropyl(phenyl)methyl]-1,2,4-thiadiazol-5-amine
SMILESc1ccc(C(Nc2ncns2)C2CC2)cc1
InChIInChI=1S/C12H13N3S/c1-2-4-9(5-3-1)11(10-6-7-10)15-12-13-8-14-16-12/h1-5,8,10-11H,6-7H2,(H,13,14,15)
InChIKeyJFYFTIYZUVFQCI-UHFFFAOYSA-N
XLogP3.10
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl(phenyl)methyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[cyclopropyl(phenyl)methyl]-1,2,4-thiadiazol-5-amine (CID 133408385) is N-[cyclopropyl(phenyl)methyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[cyclopropyl(phenyl)methyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[cyclopropyl(phenyl)methyl]-1,2,4-thiadiazol-5-amine is c1ccc(C(Nc2ncns2)C2CC2)cc1.
What is the InChIKey of N-[cyclopropyl(phenyl)methyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is JFYFTIYZUVFQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-2-4-9(5-3-1)11(10-6-7-10)15-12-13-8-14-16-12/h1-5,8,10-11H,6-7H2,(H,13,14,15).
What are the key properties of N-[cyclopropyl(phenyl)methyl]-1,2,4-thiadiazol-5-amine?
N-[cyclopropyl(phenyl)methyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 231.32 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl(phenyl)methyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 133408385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).