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

C14H16N2S2 — CID 63812839

IUPACN-[[3-methyl-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine
SMILESCc1cc(CNC2CC2)ccc1Sc1nccs1
InChIInChI=1S/C14H16N2S2/c1-10-8-11(9-16-12-3-4-12)2-5-13(10)18-14-15-6-7-17-14/h2,5-8,12,16H,3-4,9H2,1H3
InChIKeyWRYIVGZEVYGDSU-UHFFFAOYSA-N
MW276.43 g/mol
LogP3.85
Rot. Bonds5

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

N-[[3-methyl-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine (PubChem CID 63812839) has the molecular formula C14H16N2S2 and a molecular weight of 276.43 g/mol. Its IUPAC name is N-[[3-methyl-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-methyl-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine
PubChem CID63812839
Molecular FormulaC14H16N2S2
Molecular Weight276.43 g/mol
Exact Mass276.08
IUPAC NameN-[[3-methyl-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine
SMILESCc1cc(CNC2CC2)ccc1Sc1nccs1
InChIInChI=1S/C14H16N2S2/c1-10-8-11(9-16-12-3-4-12)2-5-13(10)18-14-15-6-7-17-14/h2,5-8,12,16H,3-4,9H2,1H3
InChIKeyWRYIVGZEVYGDSU-UHFFFAOYSA-N
XLogP3.85
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-methyl-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine (CID 63812839) is N-[[3-methyl-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-methyl-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-methyl-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine is Cc1cc(CNC2CC2)ccc1Sc1nccs1.
What is the InChIKey of N-[[3-methyl-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine?
The InChIKey is WRYIVGZEVYGDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S2/c1-10-8-11(9-16-12-3-4-12)2-5-13(10)18-14-15-6-7-17-14/h2,5-8,12,16H,3-4,9H2,1H3.
What are the key properties of N-[[3-methyl-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine?
N-[[3-methyl-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine has a molecular weight of 276.43 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methyl-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 63812839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).