3-[(3-bromophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea

C14H19BrN2O3S — CID 108898907

IUPAC3-[(3-bromophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
SMILESCCN(C(=O)NCc1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H19BrN2O3S/c1-2-17(13-6-7-21(19,20)10-13)14(18)16-9-11-4-3-5-12(15)8-11/h3-5,8,13H,2,6-7,9-10H2,1H3,(H,16,18)
InChIKeyHNOYVWAWLISMQX-UHFFFAOYSA-N
MW375.29 g/mol
LogP2.17
Rot. Bonds4

About 3-[(3-bromophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea

3-[(3-bromophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea (PubChem CID 108898907) has the molecular formula C14H19BrN2O3S and a molecular weight of 375.29 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
PubChem CID108898907
Molecular FormulaC14H19BrN2O3S
Molecular Weight375.29 g/mol
Exact Mass374.03
IUPAC Name3-[(3-bromophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
SMILESCCN(C(=O)NCc1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H19BrN2O3S/c1-2-17(13-6-7-21(19,20)10-13)14(18)16-9-11-4-3-5-12(15)8-11/h3-5,8,13H,2,6-7,9-10H2,1H3,(H,16,18)
InChIKeyHNOYVWAWLISMQX-UHFFFAOYSA-N
XLogP2.17
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-ethylurea
CID 125129867
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[2-(3-methylphenyl)ethyl]urea
CID 108900776
N-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethyloxamide
CID 108526938
3-[(3-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea
CID 108898708
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide
CID 3824294
3-benzyl-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea
CID 108871318
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108945230
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)furan-2-carboxamide
CID 3794027
3-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
CID 8770076
2-(3-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 113098206
N-[(3-bromophenyl)methyl]-2-chloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 3794085
N-[(3-bromophenyl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 41003695

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea?
The IUPAC name of 3-[(3-bromophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea (CID 108898907) is 3-[(3-bromophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea.
What is the SMILES notation for 3-[(3-bromophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea?
The canonical SMILES for 3-[(3-bromophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea is CCN(C(=O)NCc1cccc(Br)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(3-bromophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea?
The InChIKey is HNOYVWAWLISMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3S/c1-2-17(13-6-7-21(19,20)10-13)14(18)16-9-11-4-3-5-12(15)8-11/h3-5,8,13H,2,6-7,9-10H2,1H3,(H,16,18).
What are the key properties of 3-[(3-bromophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea?
3-[(3-bromophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea has a molecular weight of 375.29 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea is sourced from PubChem (CID 108898907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).