1-benzyl-3-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-prop-2-enylurea

C21H23N3OS — CID 112832255

IUPAC1-benzyl-3-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-prop-2-enylurea
SMILESC=CCN(Cc1ccccc1)C(=O)NCCSCc1ccccc1C#N
InChIInChI=1S/C21H23N3OS/c1-2-13-24(16-18-8-4-3-5-9-18)21(25)23-12-14-26-17-20-11-7-6-10-19(20)15-22/h2-11H,1,12-14,16-17H2,(H,23,25)
InChIKeyYMZYHAJTZKJUIB-UHFFFAOYSA-N
MW365.50 g/mol
LogP4.19
Rot. Bonds9

About 1-benzyl-3-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-prop-2-enylurea

1-benzyl-3-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-prop-2-enylurea (PubChem CID 112832255) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 1-benzyl-3-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-prop-2-enylurea.

Molecular Properties

Compound Name1-benzyl-3-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-prop-2-enylurea
PubChem CID112832255
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name1-benzyl-3-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-prop-2-enylurea
SMILESC=CCN(Cc1ccccc1)C(=O)NCCSCc1ccccc1C#N
InChIInChI=1S/C21H23N3OS/c1-2-13-24(16-18-8-4-3-5-9-18)21(25)23-12-14-26-17-20-11-7-6-10-19(20)15-22/h2-11H,1,12-14,16-17H2,(H,23,25)
InChIKeyYMZYHAJTZKJUIB-UHFFFAOYSA-N
XLogP4.19
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-but-3-enoxy-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]propanamide
CID 94782834
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-(3-phenylpropylsulfonyl)acetamide
CID 46460118
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-phenylsulfanylacetamide
CID 8757140
4-[[(3-cyanophenyl)methyl-prop-2-enylcarbamoyl]amino]butanoic acid
CID 122021400
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(2-hydroxyphenyl)propanamide
CID 46653285
(2S)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]butanamide
CID 24548850
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-methylcyclopropane-1-carboxamide
CID 47113018
1-benzyl-1-prop-2-enyl-3-(2-pyridin-3-ylethyl)urea
CID 87003527
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]thiophene-3-carboxamide
CID 8757192
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[(4-fluorophenyl)methylsulfanyl]acetamide
CID 24548844
N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-2-[methyl-[(1R)-1-phenylethyl]amino]acetamide
CID 51565788
N-benzyl-2-[(2-cyanophenyl)methylsulfanyl]acetamide
CID 8967089

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-prop-2-enylurea?
The IUPAC name of 1-benzyl-3-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-prop-2-enylurea (CID 112832255) is 1-benzyl-3-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-prop-2-enylurea.
What is the SMILES notation for 1-benzyl-3-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-prop-2-enylurea?
The canonical SMILES for 1-benzyl-3-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-prop-2-enylurea is C=CCN(Cc1ccccc1)C(=O)NCCSCc1ccccc1C#N.
What is the InChIKey of 1-benzyl-3-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-prop-2-enylurea?
The InChIKey is YMZYHAJTZKJUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-2-13-24(16-18-8-4-3-5-9-18)21(25)23-12-14-26-17-20-11-7-6-10-19(20)15-22/h2-11H,1,12-14,16-17H2,(H,23,25).
What are the key properties of 1-benzyl-3-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-prop-2-enylurea?
1-benzyl-3-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-prop-2-enylurea has a molecular weight of 365.50 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-1-prop-2-enylurea is sourced from PubChem (CID 112832255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).