3-amino-2-phenyl-N-(thian-4-ylmethyl)propanamide;hydrochloride

C15H23ClN2OS — CID 119756545

IUPAC3-amino-2-phenyl-N-(thian-4-ylmethyl)propanamide;hydrochloride
SMILESCl.NCC(C(=O)NCC1CCSCC1)c1ccccc1
InChIInChI=1S/C15H22N2OS.ClH/c16-10-14(13-4-2-1-3-5-13)15(18)17-11-12-6-8-19-9-7-12;/h1-5,12,14H,6-11,16H2,(H,17,18);1H
InChIKeyNDALJDJIZJMFFE-UHFFFAOYSA-N
MW314.88 g/mol
LogP2.41
Rot. Bonds5

About 3-amino-2-phenyl-N-(thian-4-ylmethyl)propanamide;hydrochloride

3-amino-2-phenyl-N-(thian-4-ylmethyl)propanamide;hydrochloride (PubChem CID 119756545) has the molecular formula C15H23ClN2OS and a molecular weight of 314.88 g/mol. Its IUPAC name is 3-amino-2-phenyl-N-(thian-4-ylmethyl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-2-phenyl-N-(thian-4-ylmethyl)propanamide;hydrochloride
PubChem CID119756545
Molecular FormulaC15H23ClN2OS
Molecular Weight314.88 g/mol
Exact Mass314.12
IUPAC Name3-amino-2-phenyl-N-(thian-4-ylmethyl)propanamide;hydrochloride
SMILESCl.NCC(C(=O)NCC1CCSCC1)c1ccccc1
InChIInChI=1S/C15H22N2OS.ClH/c16-10-14(13-4-2-1-3-5-13)15(18)17-11-12-6-8-19-9-7-12;/h1-5,12,14H,6-11,16H2,(H,17,18);1H
InChIKeyNDALJDJIZJMFFE-UHFFFAOYSA-N
XLogP2.41
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.88
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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3-amino-N-(2-cyclopropylpropyl)-2-phenylpropanamide
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N-[2-[(3-amino-2-phenylpropanoyl)amino]ethyl]cyclopropanecarboxamide
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2-amino-N-(thian-4-ylmethyl)-2-thiophen-2-ylacetamide
CID 113487602
cyclopropylmethyl 3-amino-2-phenylpropanoate
CID 62878848
2-(2-hydroxyphenyl)-N-(thian-4-ylmethyl)acetamide
CID 115626238
4-[(3-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxamide;hydrochloride
CID 119776410
(2S)-2-phenyl-2-(thiolan-3-ylmethylcarbamoylamino)acetic acid
CID 107297590
3-amino-2-phenyl-N-(2-phenylethyl)propanamide
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2-methyl-N-(thian-4-ylmethyl)propanamide
CID 115625101

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-phenyl-N-(thian-4-ylmethyl)propanamide;hydrochloride?
The IUPAC name of 3-amino-2-phenyl-N-(thian-4-ylmethyl)propanamide;hydrochloride (CID 119756545) is 3-amino-2-phenyl-N-(thian-4-ylmethyl)propanamide;hydrochloride.
What is the SMILES notation for 3-amino-2-phenyl-N-(thian-4-ylmethyl)propanamide;hydrochloride?
The canonical SMILES for 3-amino-2-phenyl-N-(thian-4-ylmethyl)propanamide;hydrochloride is Cl.NCC(C(=O)NCC1CCSCC1)c1ccccc1.
What is the InChIKey of 3-amino-2-phenyl-N-(thian-4-ylmethyl)propanamide;hydrochloride?
The InChIKey is NDALJDJIZJMFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS.ClH/c16-10-14(13-4-2-1-3-5-13)15(18)17-11-12-6-8-19-9-7-12;/h1-5,12,14H,6-11,16H2,(H,17,18);1H.
What are the key properties of 3-amino-2-phenyl-N-(thian-4-ylmethyl)propanamide;hydrochloride?
3-amino-2-phenyl-N-(thian-4-ylmethyl)propanamide;hydrochloride has a molecular weight of 314.88 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-phenyl-N-(thian-4-ylmethyl)propanamide;hydrochloride is sourced from PubChem (CID 119756545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).