1-[4-(difluoromethylsulfanyl)phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea

C20H22F2N2OS — CID 2308142

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(SC(F)F)cc2)c1
InChIInChI=1S/C20H22F2N2OS/c1-13(2)14-6-5-7-15(12-14)20(3,4)24-19(25)23-16-8-10-17(11-9-16)26-18(21)22/h5-12,18H,1H2,2-4H3,(H2,23,24,25)
InChIKeyXHVHCNWIYIEKNM-UHFFFAOYSA-N
MW376.47 g/mol
LogP6.09
Rot. Bonds6

About 1-[4-(difluoromethylsulfanyl)phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea

1-[4-(difluoromethylsulfanyl)phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea (PubChem CID 2308142) has the molecular formula C20H22F2N2OS and a molecular weight of 376.47 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
PubChem CID2308142
Molecular FormulaC20H22F2N2OS
Molecular Weight376.47 g/mol
Exact Mass376.14
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(SC(F)F)cc2)c1
InChIInChI=1S/C20H22F2N2OS/c1-13(2)14-6-5-7-15(12-14)20(3,4)24-19(25)23-16-8-10-17(11-9-16)26-18(21)22/h5-12,18H,1H2,2-4H3,(H2,23,24,25)
InChIKeyXHVHCNWIYIEKNM-UHFFFAOYSA-N
XLogP6.09
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.47
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-tert-butylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 71462576
4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide
CID 788063
1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-[[4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzoyl]amino]urea
CID 4246352
1-(3,4-dimethylphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 118001195
3-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide
CID 89031587
1-(9,10-dioxoanthracen-2-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea
CID 59816790
1-(2H-benzotriazol-5-yl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;ethane
CID 144576138
1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-pyrimidin-2-ylurea
CID 2312275
2-chloro-N,N-di(propan-2-yl)-5-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]benzamide
CID 73296950
4-aminophenol;1-(4-hydroxyphenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea;1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene
CID 162100882
1-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]-3-(1H-pyrazol-5-yl)urea
CID 112519931
2-[2-chloro-4-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoylamino]phenoxy]-N-hydroxyacetamide
CID 146637053

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea (CID 2308142) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea is C=C(C)c1cccc(C(C)(C)NC(=O)Nc2ccc(SC(F)F)cc2)c1.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
The InChIKey is XHVHCNWIYIEKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2OS/c1-13(2)14-6-5-7-15(12-14)20(3,4)24-19(25)23-16-8-10-17(11-9-16)26-18(21)22/h5-12,18H,1H2,2-4H3,(H2,23,24,25).
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea?
1-[4-(difluoromethylsulfanyl)phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea has a molecular weight of 376.47 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea is sourced from PubChem (CID 2308142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).