1,3-diphenylprop-2-en-1-one;pentylthiourea

C21H26N2OS — CID 174617876

IUPAC1,3-diphenylprop-2-en-1-one;pentylthiourea
SMILESCCCCCNC(N)=S.O=C(C=Cc1ccccc1)c1ccccc1
InChIInChI=1S/C15H12O.C6H14N2S/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13;1-2-3-4-5-8-6(7)9/h1-12H;2-5H2,1H3,(H3,7,8,9)
InChIKeyQDGITPHMOVQTAM-UHFFFAOYSA-N
MW354.52 g/mol
LogP4.59
Rot. Bonds7

About 1,3-diphenylprop-2-en-1-one;pentylthiourea

1,3-diphenylprop-2-en-1-one;pentylthiourea (PubChem CID 174617876) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is 1,3-diphenylprop-2-en-1-one;pentylthiourea.

Molecular Properties

Compound Name1,3-diphenylprop-2-en-1-one;pentylthiourea
PubChem CID174617876
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name1,3-diphenylprop-2-en-1-one;pentylthiourea
SMILESCCCCCNC(N)=S.O=C(C=Cc1ccccc1)c1ccccc1
InChIInChI=1S/C15H12O.C6H14N2S/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13;1-2-3-4-5-8-6(7)9/h1-12H;2-5H2,1H3,(H3,7,8,9)
InChIKeyQDGITPHMOVQTAM-UHFFFAOYSA-N
XLogP4.59
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(heptylcarbamothioyl)-3-phenylprop-2-enamide
CID 6119188
1,3-diphenylprop-2-en-1-one;ethanol
CID 146424659
(E)-1,3-diphenylprop-2-en-1-one;ethane;propane;(E)-stilbene
CID 163750701
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
3-(octylamino)-1-phenylbut-2-en-1-one
CID 68524139
1,3-diphenylprop-2-en-1-one;1-phenylethanone
CID 174503115
3-phenyl-1-(4-propylphenyl)prop-2-en-1-one
CID 162367124
(2E,6Z)-N-decyl-7-phenylhepta-2,6-dienamide
CID 70372352
(1E,4Z)-5-(butylamino)-6-methyl-1-phenylhepta-1,4-dien-3-one
CID 6382731
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
pentylthiourea;hydrochloride
CID 87769181

Frequently Asked Questions

What is the IUPAC name of 1,3-diphenylprop-2-en-1-one;pentylthiourea?
The IUPAC name of 1,3-diphenylprop-2-en-1-one;pentylthiourea (CID 174617876) is 1,3-diphenylprop-2-en-1-one;pentylthiourea.
What is the SMILES notation for 1,3-diphenylprop-2-en-1-one;pentylthiourea?
The canonical SMILES for 1,3-diphenylprop-2-en-1-one;pentylthiourea is CCCCCNC(N)=S.O=C(C=Cc1ccccc1)c1ccccc1.
What is the InChIKey of 1,3-diphenylprop-2-en-1-one;pentylthiourea?
The InChIKey is QDGITPHMOVQTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O.C6H14N2S/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13;1-2-3-4-5-8-6(7)9/h1-12H;2-5H2,1H3,(H3,7,8,9).
What are the key properties of 1,3-diphenylprop-2-en-1-one;pentylthiourea?
1,3-diphenylprop-2-en-1-one;pentylthiourea has a molecular weight of 354.52 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diphenylprop-2-en-1-one;pentylthiourea is sourced from PubChem (CID 174617876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).