2-amino-1-phenylpropane-1-thione

C9H11NS — CID 175332541

IUPAC2-amino-1-phenylpropane-1-thione
SMILESCC(N)C(=S)c1ccccc1
InChIInChI=1S/C9H11NS/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3
InChIKeyUXVKTOJPZOLBKL-UHFFFAOYSA-N
MW165.26 g/mol
LogP1.75
Rot. Bonds2

About 2-amino-1-phenylpropane-1-thione

2-amino-1-phenylpropane-1-thione (PubChem CID 175332541) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is 2-amino-1-phenylpropane-1-thione.

Molecular Properties

Compound Name2-amino-1-phenylpropane-1-thione
PubChem CID175332541
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Name2-amino-1-phenylpropane-1-thione
SMILESCC(N)C(=S)c1ccccc1
InChIInChI=1S/C9H11NS/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3
InChIKeyUXVKTOJPZOLBKL-UHFFFAOYSA-N
XLogP1.75
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-2-aminopropanoyl]amino]-3-phenyl-3-sulfanylidenepropanoic acid
CID 22826699
(1-phenyl-1-sulfanylidenepropan-2-yl) acetate
CID 173407900
(Z)-3,4-diphenylhex-3-ene-2,5-diol
CID 11346209
N,N'-bis(1-phenyl-1-sulfanylidenepropan-2-yl)propanediamide
CID 58459766
2-methyl-3-oxo-3-phenylpropanethioamide
CID 91606051
(2R)-2-amino-3-methyl-1-phenylbutan-1-one
CID 23245859
hydrazine;O-methyl benzenecarbothioate
CID 157129425
(1S,2R)-2-amino-1-phenylpropan-1-ol
CID 26934
2-hydroxy-5-methyl-6-phenyl-6-sulfanylidenehexanenitrile
CID 175842418
[(1R)-1-phenylethyl]thiourea
CID 696701
2-aminopropanoic acid;toluene
CID 18362169
benzamide;2,3-dimethylbutane
CID 162214835

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-phenylpropane-1-thione?
The IUPAC name of 2-amino-1-phenylpropane-1-thione (CID 175332541) is 2-amino-1-phenylpropane-1-thione.
What is the SMILES notation for 2-amino-1-phenylpropane-1-thione?
The canonical SMILES for 2-amino-1-phenylpropane-1-thione is CC(N)C(=S)c1ccccc1.
What is the InChIKey of 2-amino-1-phenylpropane-1-thione?
The InChIKey is UXVKTOJPZOLBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NS/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3.
What are the key properties of 2-amino-1-phenylpropane-1-thione?
2-amino-1-phenylpropane-1-thione has a molecular weight of 165.26 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-phenylpropane-1-thione is sourced from PubChem (CID 175332541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).