N-[[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]cyclopropanamine

C13H14FN3S2 — CID 63809633

IUPACN-[[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]cyclopropanamine
SMILESCc1nnc(Sc2ccc(CNC3CC3)cc2F)s1
InChIInChI=1S/C13H14FN3S2/c1-8-16-17-13(18-8)19-12-5-2-9(6-11(12)14)7-15-10-3-4-10/h2,5-6,10,15H,3-4,7H2,1H3
InChIKeyPLRRICAUDXLTPT-UHFFFAOYSA-N
MW295.41 g/mol
LogP3.39
Rot. Bonds5

About N-[[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]cyclopropanamine

N-[[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]cyclopropanamine (PubChem CID 63809633) has the molecular formula C13H14FN3S2 and a molecular weight of 295.41 g/mol. Its IUPAC name is N-[[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]cyclopropanamine
PubChem CID63809633
Molecular FormulaC13H14FN3S2
Molecular Weight295.41 g/mol
Exact Mass295.06
IUPAC NameN-[[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]cyclopropanamine
SMILESCc1nnc(Sc2ccc(CNC3CC3)cc2F)s1
InChIInChI=1S/C13H14FN3S2/c1-8-16-17-13(18-8)19-12-5-2-9(6-11(12)14)7-15-10-3-4-10/h2,5-6,10,15H,3-4,7H2,1H3
InChIKeyPLRRICAUDXLTPT-UHFFFAOYSA-N
XLogP3.39
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine
CID 63818475
1-[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]propan-2-amine
CID 63820349
N-[[4-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-3-fluorophenyl]methyl]cyclopropanamine
CID 102926096
N-[[3-fluoro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]cyclopropanamine
CID 63805463
N-[[3-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine
CID 55240384
N-[[3-chloro-4-(2,4-difluorophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 81159829
N-[[3-methyl-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]cyclopropanamine
CID 63812839
[4-[(cyclopropylamino)methyl]-2-fluorophenyl]boronic acid
CID 56776658
N-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 63808217
N-[[4-(2-ethylbutoxy)-3-fluorophenyl]methyl]cyclopropanamine
CID 107688315
N-[(3-methoxy-4-methylsulfanylphenyl)methyl]cyclopropanamine
CID 115597475
N-[(3,4-difluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine
CID 65091754

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]cyclopropanamine (CID 63809633) is N-[[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]cyclopropanamine is Cc1nnc(Sc2ccc(CNC3CC3)cc2F)s1.
What is the InChIKey of N-[[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]cyclopropanamine?
The InChIKey is PLRRICAUDXLTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3S2/c1-8-16-17-13(18-8)19-12-5-2-9(6-11(12)14)7-15-10-3-4-10/h2,5-6,10,15H,3-4,7H2,1H3.
What are the key properties of N-[[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]cyclopropanamine?
N-[[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]cyclopropanamine has a molecular weight of 295.41 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 63809633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).