N-[(5-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]propan-1-amine

C14H16ClNS2 — CID 114863797

IUPACN-[(5-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1Sc1cccs1
InChIInChI=1S/C14H16ClNS2/c1-2-7-16-10-11-9-12(15)5-6-13(11)18-14-4-3-8-17-14/h3-6,8-9,16H,2,7,10H2,1H3
InChIKeyWNVGDXUDKUUUMG-UHFFFAOYSA-N
MW297.88 g/mol
LogP5.05
Rot. Bonds6

About N-[(5-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]propan-1-amine

N-[(5-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]propan-1-amine (PubChem CID 114863797) has the molecular formula C14H16ClNS2 and a molecular weight of 297.88 g/mol. Its IUPAC name is N-[(5-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]propan-1-amine
PubChem CID114863797
Molecular FormulaC14H16ClNS2
Molecular Weight297.88 g/mol
Exact Mass297.04
IUPAC NameN-[(5-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1Sc1cccs1
InChIInChI=1S/C14H16ClNS2/c1-2-7-16-10-11-9-12(15)5-6-13(11)18-14-4-3-8-17-14/h3-6,8-9,16H,2,7,10H2,1H3
InChIKeyWNVGDXUDKUUUMG-UHFFFAOYSA-N
XLogP5.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.88
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 114863790
N-[(5-chloro-2-pyridin-4-ylsulfanylphenyl)methyl]propan-1-amine
CID 114865041
2-(2,4-dichlorophenyl)sulfanylthiophene
CID 175549844
N-[[5-chloro-2-[(4-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 114865323
5-[4-chloro-2-(propylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 114864204
N-[[5-chloro-2-(3-chlorothiophen-2-yl)phenyl]methyl]propan-1-amine
CID 107360564
N-[[4-chloro-2-(2-chlorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 114864012
N-[(4-chloro-2-propan-2-ylsulfanylphenyl)methyl]propan-1-amine
CID 114864462
N-[(5-chloro-2-pyrimidin-2-ylsulfanylphenyl)methyl]ethanamine
CID 114864195
N-[(3-fluoro-4-thiophen-2-ylsulfanylphenyl)methyl]ethanamine
CID 63804996
N-[[5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine
CID 114864109
N-[[5-chloro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 114864733

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(5-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]propan-1-amine (CID 114863797) is N-[(5-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]propan-1-amine is CCCNCc1cc(Cl)ccc1Sc1cccs1.
What is the InChIKey of N-[(5-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]propan-1-amine?
The InChIKey is WNVGDXUDKUUUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNS2/c1-2-7-16-10-11-9-12(15)5-6-13(11)18-14-4-3-8-17-14/h3-6,8-9,16H,2,7,10H2,1H3.
What are the key properties of N-[(5-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]propan-1-amine?
N-[(5-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]propan-1-amine has a molecular weight of 297.88 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 114863797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).