N-[[3-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine

C13H15N3S2 — CID 55240384

IUPACN-[[3-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine
SMILESCc1cc(CNC2CC2)ccc1Sc1nncs1
InChIInChI=1S/C13H15N3S2/c1-9-6-10(7-14-11-3-4-11)2-5-12(9)18-13-16-15-8-17-13/h2,5-6,8,11,14H,3-4,7H2,1H3
InChIKeyPDMVYJHXAUZWBZ-UHFFFAOYSA-N
MW277.42 g/mol
LogP3.25
Rot. Bonds5

About N-[[3-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine

N-[[3-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine (PubChem CID 55240384) has the molecular formula C13H15N3S2 and a molecular weight of 277.42 g/mol. Its IUPAC name is N-[[3-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine
PubChem CID55240384
Molecular FormulaC13H15N3S2
Molecular Weight277.42 g/mol
Exact Mass277.07
IUPAC NameN-[[3-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine
SMILESCc1cc(CNC2CC2)ccc1Sc1nncs1
InChIInChI=1S/C13H15N3S2/c1-9-6-10(7-14-11-3-4-11)2-5-12(9)18-13-16-15-8-17-13/h2,5-6,8,11,14H,3-4,7H2,1H3
InChIKeyPDMVYJHXAUZWBZ-UHFFFAOYSA-N
XLogP3.25
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[3-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine (CID 55240384) is N-[[3-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine is Cc1cc(CNC2CC2)ccc1Sc1nncs1.
What is the InChIKey of N-[[3-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine?
The InChIKey is PDMVYJHXAUZWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S2/c1-9-6-10(7-14-11-3-4-11)2-5-12(9)18-13-16-15-8-17-13/h2,5-6,8,11,14H,3-4,7H2,1H3.
What are the key properties of N-[[3-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine?
N-[[3-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine has a molecular weight of 277.42 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 55240384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).