3-(oxo-phenyl-prop-2-enyl-λ6-sulfanylidene)-1,1-di(propan-2-yl)urea

C16H24N2O2S — CID 176774402

IUPAC3-(oxo-phenyl-prop-2-enyl-λ6-sulfanylidene)-1,1-di(propan-2-yl)urea
SMILESC=CC[S@@](=O)(=NC(=O)N(C(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C16H24N2O2S/c1-6-12-21(20,15-10-8-7-9-11-15)17-16(19)18(13(2)3)14(4)5/h6-11,13-14H,1,12H2,2-5H3/t21-/m0/s1
InChIKeyYMWVIDONIPJTJI-NRFANRHFSA-N
MW308.45 g/mol
LogP3.94
Rot. Bonds5

About 3-(oxo-phenyl-prop-2-enyl-λ6-sulfanylidene)-1,1-di(propan-2-yl)urea

3-(oxo-phenyl-prop-2-enyl-λ6-sulfanylidene)-1,1-di(propan-2-yl)urea (PubChem CID 176774402) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 3-(oxo-phenyl-prop-2-enyl-λ6-sulfanylidene)-1,1-di(propan-2-yl)urea.

Molecular Properties

Compound Name3-(oxo-phenyl-prop-2-enyl-λ6-sulfanylidene)-1,1-di(propan-2-yl)urea
PubChem CID176774402
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name3-(oxo-phenyl-prop-2-enyl-λ6-sulfanylidene)-1,1-di(propan-2-yl)urea
SMILESC=CC[S@@](=O)(=NC(=O)N(C(C)C)C(C)C)c1ccccc1
InChIInChI=1S/C16H24N2O2S/c1-6-12-21(20,15-10-8-7-9-11-15)17-16(19)18(13(2)3)14(4)5/h6-11,13-14H,1,12H2,2-5H3/t21-/m0/s1
InChIKeyYMWVIDONIPJTJI-NRFANRHFSA-N
XLogP3.94
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(oxo-phenyl-prop-2-enyl-λ6-sulfanylidene)-1,1-di(propan-2-yl)urea?
The IUPAC name of 3-(oxo-phenyl-prop-2-enyl-λ6-sulfanylidene)-1,1-di(propan-2-yl)urea (CID 176774402) is 3-(oxo-phenyl-prop-2-enyl-λ6-sulfanylidene)-1,1-di(propan-2-yl)urea.
What is the SMILES notation for 3-(oxo-phenyl-prop-2-enyl-λ6-sulfanylidene)-1,1-di(propan-2-yl)urea?
The canonical SMILES for 3-(oxo-phenyl-prop-2-enyl-λ6-sulfanylidene)-1,1-di(propan-2-yl)urea is C=CC[S@@](=O)(=NC(=O)N(C(C)C)C(C)C)c1ccccc1.
What is the InChIKey of 3-(oxo-phenyl-prop-2-enyl-λ6-sulfanylidene)-1,1-di(propan-2-yl)urea?
The InChIKey is YMWVIDONIPJTJI-NRFANRHFSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-6-12-21(20,15-10-8-7-9-11-15)17-16(19)18(13(2)3)14(4)5/h6-11,13-14H,1,12H2,2-5H3/t21-/m0/s1.
What are the key properties of 3-(oxo-phenyl-prop-2-enyl-λ6-sulfanylidene)-1,1-di(propan-2-yl)urea?
3-(oxo-phenyl-prop-2-enyl-λ6-sulfanylidene)-1,1-di(propan-2-yl)urea has a molecular weight of 308.45 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxo-phenyl-prop-2-enyl-λ6-sulfanylidene)-1,1-di(propan-2-yl)urea is sourced from PubChem (CID 176774402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).