3-(cyclohexylamino)-1-phenylbut-2-ene-1-thione

C16H21NS — CID 87477337

IUPAC3-(cyclohexylamino)-1-phenylbut-2-ene-1-thione
SMILESCC(=CC(=S)c1ccccc1)NC1CCCCC1
InChIInChI=1S/C16H21NS/c1-13(17-15-10-6-3-7-11-15)12-16(18)14-8-4-2-5-9-14/h2,4-5,8-9,12,15,17H,3,6-7,10-11H2,1H3
InChIKeyQYSRYRLCFREAFW-UHFFFAOYSA-N
MW259.42 g/mol
LogP4.23
Rot. Bonds4

About 3-(cyclohexylamino)-1-phenylbut-2-ene-1-thione

3-(cyclohexylamino)-1-phenylbut-2-ene-1-thione (PubChem CID 87477337) has the molecular formula C16H21NS and a molecular weight of 259.42 g/mol. Its IUPAC name is 3-(cyclohexylamino)-1-phenylbut-2-ene-1-thione.

Molecular Properties

Compound Name3-(cyclohexylamino)-1-phenylbut-2-ene-1-thione
PubChem CID87477337
Molecular FormulaC16H21NS
Molecular Weight259.42 g/mol
Exact Mass259.14
IUPAC Name3-(cyclohexylamino)-1-phenylbut-2-ene-1-thione
SMILESCC(=CC(=S)c1ccccc1)NC1CCCCC1
InChIInChI=1S/C16H21NS/c1-13(17-15-10-6-3-7-11-15)12-16(18)14-8-4-2-5-9-14/h2,4-5,8-9,12,15,17H,3,6-7,10-11H2,1H3
InChIKeyQYSRYRLCFREAFW-UHFFFAOYSA-N
XLogP4.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(hydroxyamino)-1-phenylbut-2-ene-1-thione
CID 87477009
(E)-3-(cyclohexylamino)-1,3-diphenylprop-2-en-1-one
CID 6186115
N-cyclohexylethanethioamide;ethane
CID 142134846
N-cyclohexyl-2-oxo-2-phenylacetamide
CID 11436176
1-cycloheptyl-3-phenylthiourea
CID 4085620
N-[1-(cyclooctylamino)-1-oxopropan-2-yl]benzamide
CID 18158922
N-(1,4-diphenylbuta-1,3-dienyl)cyclohexanamine
CID 174416456
[1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate
CID 42902121
N-cyclohexyl-5-methylcyclodeca-1,3,5,7,9-pentaene-1-carboxamide
CID 171081015
N-cyclohexylformamide;1-phenylethanone
CID 174611681
1-cyclohexyl-3-(1-phenylethyl)thiourea
CID 2788079
1-cyclohexyl-3-[(1S)-1-phenylethyl]thiourea
CID 724020

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylamino)-1-phenylbut-2-ene-1-thione?
The IUPAC name of 3-(cyclohexylamino)-1-phenylbut-2-ene-1-thione (CID 87477337) is 3-(cyclohexylamino)-1-phenylbut-2-ene-1-thione.
What is the SMILES notation for 3-(cyclohexylamino)-1-phenylbut-2-ene-1-thione?
The canonical SMILES for 3-(cyclohexylamino)-1-phenylbut-2-ene-1-thione is CC(=CC(=S)c1ccccc1)NC1CCCCC1.
What is the InChIKey of 3-(cyclohexylamino)-1-phenylbut-2-ene-1-thione?
The InChIKey is QYSRYRLCFREAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NS/c1-13(17-15-10-6-3-7-11-15)12-16(18)14-8-4-2-5-9-14/h2,4-5,8-9,12,15,17H,3,6-7,10-11H2,1H3.
What are the key properties of 3-(cyclohexylamino)-1-phenylbut-2-ene-1-thione?
3-(cyclohexylamino)-1-phenylbut-2-ene-1-thione has a molecular weight of 259.42 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylamino)-1-phenylbut-2-ene-1-thione is sourced from PubChem (CID 87477337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).