3-(2-phenylethylamino)butanethioamide

C12H18N2S — CID 112508005

IUPAC3-(2-phenylethylamino)butanethioamide
SMILESCC(CC(N)=S)NCCc1ccccc1
InChIInChI=1S/C12H18N2S/c1-10(9-12(13)15)14-8-7-11-5-3-2-4-6-11/h2-6,10,14H,7-9H2,1H3,(H2,13,15)
InChIKeyJERVLYUIHIFWAX-UHFFFAOYSA-N
MW222.36 g/mol
LogP1.88
Rot. Bonds6

About 3-(2-phenylethylamino)butanethioamide

3-(2-phenylethylamino)butanethioamide (PubChem CID 112508005) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 3-(2-phenylethylamino)butanethioamide.

Molecular Properties

Compound Name3-(2-phenylethylamino)butanethioamide
PubChem CID112508005
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name3-(2-phenylethylamino)butanethioamide
SMILESCC(CC(N)=S)NCCc1ccccc1
InChIInChI=1S/C12H18N2S/c1-10(9-12(13)15)14-8-7-11-5-3-2-4-6-11/h2-6,10,14H,7-9H2,1H3,(H2,13,15)
InChIKeyJERVLYUIHIFWAX-UHFFFAOYSA-N
XLogP1.88
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 51.88
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

1-chloro-N-(2-phenylethyl)propan-2-amine
CID 65025735
(3S)-N-phenyl-3-(2-phenylethylamino)butanamide
CID 97019379
1-N,1-N'-bis(2-phenylethyl)ethane-1,1-diamine
CID 141155075
5-methyl-N-(2-phenylethyl)hexan-2-amine
CID 43178595
4-[2-(1-phenylpropan-2-ylamino)ethyl]aniline;hydrochloride
CID 24834584
1-(4-amino-4-sulfanylidenebutan-2-yl)-3-benzylurea
CID 107653534
(2R)-2-(2-phenylethylamino)propanoic acid
CID 83194551
ethyl 4-(2-phenylethylamino)pentanoate
CID 67423841
2-[1-(2-phenylethylamino)ethyl]phenol
CID 43194097
2-methyl-3-(2-phenylethylamino)butanoic acid
CID 79391507
1-phenyl-2-(2-phenylethylamino)propan-1-ol
CID 14813307
1-cyclobutyl-N-(2-phenylethyl)propan-2-amine
CID 115705957

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethylamino)butanethioamide?
The IUPAC name of 3-(2-phenylethylamino)butanethioamide (CID 112508005) is 3-(2-phenylethylamino)butanethioamide.
What is the SMILES notation for 3-(2-phenylethylamino)butanethioamide?
The canonical SMILES for 3-(2-phenylethylamino)butanethioamide is CC(CC(N)=S)NCCc1ccccc1.
What is the InChIKey of 3-(2-phenylethylamino)butanethioamide?
The InChIKey is JERVLYUIHIFWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-10(9-12(13)15)14-8-7-11-5-3-2-4-6-11/h2-6,10,14H,7-9H2,1H3,(H2,13,15).
What are the key properties of 3-(2-phenylethylamino)butanethioamide?
3-(2-phenylethylamino)butanethioamide has a molecular weight of 222.36 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethylamino)butanethioamide is sourced from PubChem (CID 112508005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).