N-[[3-chloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methyl]propan-1-amine

C13H16ClN3S2 — CID 81159566

IUPACN-[[3-chloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Sc2nc(C)ns2)c(Cl)c1
InChIInChI=1S/C13H16ClN3S2/c1-3-6-15-8-10-4-5-12(11(14)7-10)18-13-16-9(2)17-19-13/h4-5,7,15H,3,6,8H2,1-2H3
InChIKeyYCTCVEVDEFINJA-UHFFFAOYSA-N
MW313.88 g/mol
LogP4.15
Rot. Bonds6

About N-[[3-chloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methyl]propan-1-amine

N-[[3-chloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methyl]propan-1-amine (PubChem CID 81159566) has the molecular formula C13H16ClN3S2 and a molecular weight of 313.88 g/mol. Its IUPAC name is N-[[3-chloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methyl]propan-1-amine
PubChem CID81159566
Molecular FormulaC13H16ClN3S2
Molecular Weight313.88 g/mol
Exact Mass313.05
IUPAC NameN-[[3-chloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Sc2nc(C)ns2)c(Cl)c1
InChIInChI=1S/C13H16ClN3S2/c1-3-6-15-8-10-4-5-12(11(14)7-10)18-13-16-9(2)17-19-13/h4-5,7,15H,3,6,8H2,1-2H3
InChIKeyYCTCVEVDEFINJA-UHFFFAOYSA-N
XLogP4.15
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.88
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 81159693
N-[[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine
CID 106926626
N-[[4-(4-bromophenyl)sulfanyl-3-chlorophenyl]methyl]propan-1-amine
CID 81159092
N-[[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 81159837
N-[(3-chloro-4-cyclohexylsulfanylphenyl)methyl]propan-1-amine
CID 81159400
N-[[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 81159551
N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]ethanamine
CID 81160116
N-[(4-bromo-3-chlorophenyl)methyl]propan-1-amine;fluoromethane
CID 142451886
N-[[3-chloro-4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 81160485
1-[5-chloro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]propan-2-amine
CID 114866477
N'-[(4-chloro-3-methylphenyl)methyl]-N-propylpropane-1,3-diamine
CID 113410258
N-[[3-chloro-4-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine
CID 81151267

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-chloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methyl]propan-1-amine (CID 81159566) is N-[[3-chloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-chloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-chloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methyl]propan-1-amine is CCCNCc1ccc(Sc2nc(C)ns2)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methyl]propan-1-amine?
The InChIKey is YCTCVEVDEFINJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3S2/c1-3-6-15-8-10-4-5-12(11(14)7-10)18-13-16-9(2)17-19-13/h4-5,7,15H,3,6,8H2,1-2H3.
What are the key properties of N-[[3-chloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methyl]propan-1-amine?
N-[[3-chloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methyl]propan-1-amine has a molecular weight of 313.88 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 81159566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).