N-[[3-(1,3-thiazol-5-ylmethylsulfanyl)phenyl]methyl]propan-1-amine

C14H18N2S2 — CID 112644518

IUPACN-[[3-(1,3-thiazol-5-ylmethylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(SCc2cncs2)c1
InChIInChI=1S/C14H18N2S2/c1-2-6-15-8-12-4-3-5-13(7-12)17-10-14-9-16-11-18-14/h3-5,7,9,11,15H,2,6,8,10H2,1H3
InChIKeyPAQYXURFTOPKEF-UHFFFAOYSA-N
MW278.45 g/mol
LogP3.93
Rot. Bonds7

About N-[[3-(1,3-thiazol-5-ylmethylsulfanyl)phenyl]methyl]propan-1-amine

N-[[3-(1,3-thiazol-5-ylmethylsulfanyl)phenyl]methyl]propan-1-amine (PubChem CID 112644518) has the molecular formula C14H18N2S2 and a molecular weight of 278.45 g/mol. Its IUPAC name is N-[[3-(1,3-thiazol-5-ylmethylsulfanyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(1,3-thiazol-5-ylmethylsulfanyl)phenyl]methyl]propan-1-amine
PubChem CID112644518
Molecular FormulaC14H18N2S2
Molecular Weight278.45 g/mol
Exact Mass278.09
IUPAC NameN-[[3-(1,3-thiazol-5-ylmethylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(SCc2cncs2)c1
InChIInChI=1S/C14H18N2S2/c1-2-6-15-8-12-4-3-5-13(7-12)17-10-14-9-16-11-18-14/h3-5,7,9,11,15H,2,6,8,10H2,1H3
InChIKeyPAQYXURFTOPKEF-UHFFFAOYSA-N
XLogP3.93
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methyl]propan-1-amine
CID 66348256
N-[[3-[(3-propan-2-ylimidazol-4-yl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66347680
N-[[3-[(4-bromophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66347292
N-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66349428
N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66349028
N-ethyl-1-[3-(1,3-thiazol-5-ylmethylsulfanyl)phenyl]ethanamine
CID 112644505
N-[[3-[(3,4-difluorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 82926206
N-[[3-[(3-methoxyphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66349415
N-[[3-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66347081
N-[(3-nonylsulfanylphenyl)methyl]propan-1-amine
CID 66348443
N-[[3-fluoro-4-(1,3-thiazol-5-ylmethoxy)phenyl]methyl]propan-1-amine
CID 107687349
N-[[3-ethoxy-4-(1,3-thiazol-5-ylmethoxy)phenyl]methyl]propan-1-amine
CID 115978862

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-thiazol-5-ylmethylsulfanyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(1,3-thiazol-5-ylmethylsulfanyl)phenyl]methyl]propan-1-amine (CID 112644518) is N-[[3-(1,3-thiazol-5-ylmethylsulfanyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(1,3-thiazol-5-ylmethylsulfanyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(1,3-thiazol-5-ylmethylsulfanyl)phenyl]methyl]propan-1-amine is CCCNCc1cccc(SCc2cncs2)c1.
What is the InChIKey of N-[[3-(1,3-thiazol-5-ylmethylsulfanyl)phenyl]methyl]propan-1-amine?
The InChIKey is PAQYXURFTOPKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S2/c1-2-6-15-8-12-4-3-5-13(7-12)17-10-14-9-16-11-18-14/h3-5,7,9,11,15H,2,6,8,10H2,1H3.
What are the key properties of N-[[3-(1,3-thiazol-5-ylmethylsulfanyl)phenyl]methyl]propan-1-amine?
N-[[3-(1,3-thiazol-5-ylmethylsulfanyl)phenyl]methyl]propan-1-amine has a molecular weight of 278.45 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,3-thiazol-5-ylmethylsulfanyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 112644518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).