3-(N-hexylanilino)propanethioamide

C15H24N2S — CID 29006609

IUPAC3-(N-hexylanilino)propanethioamide
SMILESCCCCCCN(CCC(N)=S)c1ccccc1
InChIInChI=1S/C15H24N2S/c1-2-3-4-8-12-17(13-11-15(16)18)14-9-6-5-7-10-14/h5-7,9-10H,2-4,8,11-13H2,1H3,(H2,16,18)
InChIKeyLUQQSCZLCYHJPU-UHFFFAOYSA-N
MW264.44 g/mol
LogP3.75
Rot. Bonds9

About 3-(N-hexylanilino)propanethioamide

3-(N-hexylanilino)propanethioamide (PubChem CID 29006609) has the molecular formula C15H24N2S and a molecular weight of 264.44 g/mol. Its IUPAC name is 3-(N-hexylanilino)propanethioamide.

Molecular Properties

Compound Name3-(N-hexylanilino)propanethioamide
PubChem CID29006609
Molecular FormulaC15H24N2S
Molecular Weight264.44 g/mol
Exact Mass264.17
IUPAC Name3-(N-hexylanilino)propanethioamide
SMILESCCCCCCN(CCC(N)=S)c1ccccc1
InChIInChI=1S/C15H24N2S/c1-2-3-4-8-12-17(13-11-15(16)18)14-9-6-5-7-10-14/h5-7,9-10H,2-4,8,11-13H2,1H3,(H2,16,18)
InChIKeyLUQQSCZLCYHJPU-UHFFFAOYSA-N
XLogP3.75
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.44
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-di(nonyl)aniline
CID 22637953
N-heptyl-N-pentylaniline
CID 154378615
3-(N-butylanilino)propanamide
CID 63172183
3-[N-(2-fluoroethyl)anilino]propanethioamide
CID 80694071
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
N-(fluoromethyl)-N-hexylaniline
CID 22637345
2-(N-decylanilino)ethyl acetate
CID 70658915
ethyl 2-(N-(3-amino-3-sulfanylidenepropyl)anilino)acetate
CID 24702026
3-[dodecyl(methyl)amino]propanethioamide
CID 63515133
N,N-dibutylaniline;perchloric acid
CID 71443116
1,1-dihexyl-3,3-diphenylthiourea
CID 20549673
N'-butyl-N-methyl-N'-phenylpentane-1,5-diamine
CID 64584472

Frequently Asked Questions

What is the IUPAC name of 3-(N-hexylanilino)propanethioamide?
The IUPAC name of 3-(N-hexylanilino)propanethioamide (CID 29006609) is 3-(N-hexylanilino)propanethioamide.
What is the SMILES notation for 3-(N-hexylanilino)propanethioamide?
The canonical SMILES for 3-(N-hexylanilino)propanethioamide is CCCCCCN(CCC(N)=S)c1ccccc1.
What is the InChIKey of 3-(N-hexylanilino)propanethioamide?
The InChIKey is LUQQSCZLCYHJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2S/c1-2-3-4-8-12-17(13-11-15(16)18)14-9-6-5-7-10-14/h5-7,9-10H,2-4,8,11-13H2,1H3,(H2,16,18).
What are the key properties of 3-(N-hexylanilino)propanethioamide?
3-(N-hexylanilino)propanethioamide has a molecular weight of 264.44 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-hexylanilino)propanethioamide is sourced from PubChem (CID 29006609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).