N-methylsulfanyl-1-phenylethanamine

C9H13NS — CID 130243748

IUPACN-methylsulfanyl-1-phenylethanamine
SMILESCSNC(C)c1ccccc1
InChIInChI=1S/C9H13NS/c1-8(10-11-2)9-6-4-3-5-7-9/h3-8,10H,1-2H3
InChIKeyXLFWEDFJVWBFPR-UHFFFAOYSA-N
MW167.28 g/mol
LogP2.62
Rot. Bonds3

About N-methylsulfanyl-1-phenylethanamine

N-methylsulfanyl-1-phenylethanamine (PubChem CID 130243748) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is N-methylsulfanyl-1-phenylethanamine.

Molecular Properties

Compound NameN-methylsulfanyl-1-phenylethanamine
PubChem CID130243748
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC NameN-methylsulfanyl-1-phenylethanamine
SMILESCSNC(C)c1ccccc1
InChIInChI=1S/C9H13NS/c1-8(10-11-2)9-6-4-3-5-7-9/h3-8,10H,1-2H3
InChIKeyXLFWEDFJVWBFPR-UHFFFAOYSA-N
XLogP2.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-N-methylsulfanyl-1-phenylethanamine
CID 149236013
1-N,1-N'-bis[(1R)-1-phenylethyl]ethane-1,1-diamine
CID 59070989
ethane;N-methyl-1-phenylethanamine
CID 91444453
N-[(1R)-1-phenylethyl]propan-2-amine;hydrochloride
CID 22831491
(1S)-N-benzyl-1-phenylethanamine;sulfane
CID 157387061
1-phenylethylcarbamodithioic acid
CID 3032776
potassium N-(1-phenylethyl)carbamodithioate
CID 23667328
1,3-bis[(1R)-1-phenylethyl]thiourea
CID 11818469
N,N'-bis[(1R)-1-phenylethyl]propane-1,3-diamine
CID 12964090
carbon dioxide;N-methyl-1-phenylethanamine
CID 91452394
N,N'-bis[(1S)-1-phenylethyl]ethanedithioamide
CID 101046425
N-[[4-[1-(methylsulfanylamino)ethyl]phenyl]methyl]-1-phenylpyrrolidin-3-amine
CID 130461517

Frequently Asked Questions

What is the IUPAC name of N-methylsulfanyl-1-phenylethanamine?
The IUPAC name of N-methylsulfanyl-1-phenylethanamine (CID 130243748) is N-methylsulfanyl-1-phenylethanamine.
What is the SMILES notation for N-methylsulfanyl-1-phenylethanamine?
The canonical SMILES for N-methylsulfanyl-1-phenylethanamine is CSNC(C)c1ccccc1.
What is the InChIKey of N-methylsulfanyl-1-phenylethanamine?
The InChIKey is XLFWEDFJVWBFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-8(10-11-2)9-6-4-3-5-7-9/h3-8,10H,1-2H3.
What are the key properties of N-methylsulfanyl-1-phenylethanamine?
N-methylsulfanyl-1-phenylethanamine has a molecular weight of 167.28 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfanyl-1-phenylethanamine is sourced from PubChem (CID 130243748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).