5-[(S)-amino(phenyl)methyl]-3-methyl-1H-pyridine-2-thione

C13H14N2S — CID 124501585

IUPAC5-[(S)-amino(phenyl)methyl]-3-methyl-1H-pyridine-2-thione
SMILESCc1cc([C@@H](N)c2ccccc2)c[nH]c1=S
InChIInChI=1S/C13H14N2S/c1-9-7-11(8-15-13(9)16)12(14)10-5-3-2-4-6-10/h2-8,12H,14H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyUIHKFRSIWUQTAG-LBPRGKRZSA-N
MW230.34 g/mol
LogP3.10
Rot. Bonds2

About 5-[(S)-amino(phenyl)methyl]-3-methyl-1H-pyridine-2-thione

5-[(S)-amino(phenyl)methyl]-3-methyl-1H-pyridine-2-thione (PubChem CID 124501585) has the molecular formula C13H14N2S and a molecular weight of 230.34 g/mol. Its IUPAC name is 5-[(S)-amino(phenyl)methyl]-3-methyl-1H-pyridine-2-thione.

Molecular Properties

Compound Name5-[(S)-amino(phenyl)methyl]-3-methyl-1H-pyridine-2-thione
PubChem CID124501585
Molecular FormulaC13H14N2S
Molecular Weight230.34 g/mol
Exact Mass230.09
IUPAC Name5-[(S)-amino(phenyl)methyl]-3-methyl-1H-pyridine-2-thione
SMILESCc1cc([C@@H](N)c2ccccc2)c[nH]c1=S
InChIInChI=1S/C13H14N2S/c1-9-7-11(8-15-13(9)16)12(14)10-5-3-2-4-6-10/h2-8,12H,14H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyUIHKFRSIWUQTAG-LBPRGKRZSA-N
XLogP3.10
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-3-methylphenyl)-phenylmethanamine
CID 71247470
diphenylmethanamine;methanethiol
CID 143873840
(2-methylphenyl)-phenylmethanamine
CID 15254157
5-[amino(phenyl)methyl]-N,N,3-trimethylpyridin-2-amine
CID 102544582
(4-fluorophenyl)-phenylmethanamine
CID 11183272
(5-methyl-6-phenoxy-3-pyridinyl)-phenylmethanamine
CID 102544613
5-[amino(phenyl)methyl]-3,7-dimethyl-1,3-dihydroindol-2-one
CID 82172771
(S)-phenyl-(4-propan-2-ylphenyl)methanamine;hydrochloride
CID 175772829
5-[amino(phenyl)methyl]-4-methylbenzene-1,3-diamine
CID 54211111
5-[amino(phenyl)methyl]-N,3-dimethyl-N-phenylpyridin-2-amine
CID 102544727
5-[amino(phenyl)methyl]-6-methyl-1,3-dihydrobenzimidazol-2-one
CID 82174406
(4-naphthalen-2-ylphenyl)-phenylmethanamine
CID 142482108

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-amino(phenyl)methyl]-3-methyl-1H-pyridine-2-thione?
The IUPAC name of 5-[(S)-amino(phenyl)methyl]-3-methyl-1H-pyridine-2-thione (CID 124501585) is 5-[(S)-amino(phenyl)methyl]-3-methyl-1H-pyridine-2-thione.
What is the SMILES notation for 5-[(S)-amino(phenyl)methyl]-3-methyl-1H-pyridine-2-thione?
The canonical SMILES for 5-[(S)-amino(phenyl)methyl]-3-methyl-1H-pyridine-2-thione is Cc1cc([C@@H](N)c2ccccc2)c[nH]c1=S.
What is the InChIKey of 5-[(S)-amino(phenyl)methyl]-3-methyl-1H-pyridine-2-thione?
The InChIKey is UIHKFRSIWUQTAG-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H14N2S/c1-9-7-11(8-15-13(9)16)12(14)10-5-3-2-4-6-10/h2-8,12H,14H2,1H3,(H,15,16)/t12-/m0/s1.
What are the key properties of 5-[(S)-amino(phenyl)methyl]-3-methyl-1H-pyridine-2-thione?
5-[(S)-amino(phenyl)methyl]-3-methyl-1H-pyridine-2-thione has a molecular weight of 230.34 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-amino(phenyl)methyl]-3-methyl-1H-pyridine-2-thione is sourced from PubChem (CID 124501585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).