2-benzyl-5-benzylsulfanyl-4,4-dimethyl-5-prop-2-enyl-1,3-thiazole

C22H25NS2 — CID 15271570

IUPAC2-benzyl-5-benzylsulfanyl-4,4-dimethyl-5-prop-2-enyl-1,3-thiazole
SMILESC=CCC1(SCc2ccccc2)SC(Cc2ccccc2)=NC1(C)C
InChIInChI=1S/C22H25NS2/c1-4-15-22(24-17-19-13-9-6-10-14-19)21(2,3)23-20(25-22)16-18-11-7-5-8-12-18/h4-14H,1,15-17H2,2-3H3
InChIKeyICAWOFKLAHKXMH-UHFFFAOYSA-N
MW367.58 g/mol
LogP6.36
Rot. Bonds7

About 2-benzyl-5-benzylsulfanyl-4,4-dimethyl-5-prop-2-enyl-1,3-thiazole

2-benzyl-5-benzylsulfanyl-4,4-dimethyl-5-prop-2-enyl-1,3-thiazole (PubChem CID 15271570) has the molecular formula C22H25NS2 and a molecular weight of 367.58 g/mol. Its IUPAC name is 2-benzyl-5-benzylsulfanyl-4,4-dimethyl-5-prop-2-enyl-1,3-thiazole.

Molecular Properties

Compound Name2-benzyl-5-benzylsulfanyl-4,4-dimethyl-5-prop-2-enyl-1,3-thiazole
PubChem CID15271570
Molecular FormulaC22H25NS2
Molecular Weight367.58 g/mol
Exact Mass367.14
IUPAC Name2-benzyl-5-benzylsulfanyl-4,4-dimethyl-5-prop-2-enyl-1,3-thiazole
SMILESC=CCC1(SCc2ccccc2)SC(Cc2ccccc2)=NC1(C)C
InChIInChI=1S/C22H25NS2/c1-4-15-22(24-17-19-13-9-6-10-14-19)21(2,3)23-20(25-22)16-18-11-7-5-8-12-18/h4-14H,1,15-17H2,2-3H3
InChIKeyICAWOFKLAHKXMH-UHFFFAOYSA-N
XLogP6.36
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.58
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enylbenzene;silicic acid;sulfane
CID 174871791
(3-methyl-2-phenyl-3-prop-2-enylcyclopropen-1-yl)benzene
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(2S)-1-benzyl-2-methyl-2-prop-2-enylaziridine
CID 101369761
3-benzylsulfanyl-3-prop-2-enyl-1H-indol-2-one
CID 71489276
(2R)-5-benzyl-2-methyl-2-phenyl-3H-1,3,4-thiadiazole
CID 40617846
prop-2-enylbenzene
CID 159998516
(3S,5S)-5-benzyl-3-methyl-3-prop-2-enyloxolane-2,4-dione
CID 14636618
phosphane;prop-2-enylbenzene
CID 87328808
prop-2-enylbenzene;dihydrochloride
CID 174768742
CID 173215164
CID 173215164
2-benzylsulfanyl-4,4-dimethyl-5H-1,3-thiazole
CID 134896543
2,3-dibenzyl-4-prop-2-enylthiophene
CID 90003095

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-benzylsulfanyl-4,4-dimethyl-5-prop-2-enyl-1,3-thiazole?
The IUPAC name of 2-benzyl-5-benzylsulfanyl-4,4-dimethyl-5-prop-2-enyl-1,3-thiazole (CID 15271570) is 2-benzyl-5-benzylsulfanyl-4,4-dimethyl-5-prop-2-enyl-1,3-thiazole.
What is the SMILES notation for 2-benzyl-5-benzylsulfanyl-4,4-dimethyl-5-prop-2-enyl-1,3-thiazole?
The canonical SMILES for 2-benzyl-5-benzylsulfanyl-4,4-dimethyl-5-prop-2-enyl-1,3-thiazole is C=CCC1(SCc2ccccc2)SC(Cc2ccccc2)=NC1(C)C.
What is the InChIKey of 2-benzyl-5-benzylsulfanyl-4,4-dimethyl-5-prop-2-enyl-1,3-thiazole?
The InChIKey is ICAWOFKLAHKXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NS2/c1-4-15-22(24-17-19-13-9-6-10-14-19)21(2,3)23-20(25-22)16-18-11-7-5-8-12-18/h4-14H,1,15-17H2,2-3H3.
What are the key properties of 2-benzyl-5-benzylsulfanyl-4,4-dimethyl-5-prop-2-enyl-1,3-thiazole?
2-benzyl-5-benzylsulfanyl-4,4-dimethyl-5-prop-2-enyl-1,3-thiazole has a molecular weight of 367.58 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-benzylsulfanyl-4,4-dimethyl-5-prop-2-enyl-1,3-thiazole is sourced from PubChem (CID 15271570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).