1-[(3,4-difluorophenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1-methylurea

C17H21F2N3OS — CID 55589415

IUPAC1-[(3,4-difluorophenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1-methylurea
SMILESCN(Cc1ccc(F)c(F)c1)C(=O)NCC(c1ccsc1)N(C)C
InChIInChI=1S/C17H21F2N3OS/c1-21(2)16(13-6-7-24-11-13)9-20-17(23)22(3)10-12-4-5-14(18)15(19)8-12/h4-8,11,16H,9-10H2,1-3H3,(H,20,23)
InChIKeyQOCFLJPYURTLAS-UHFFFAOYSA-N
MW353.44 g/mol
LogP3.47
Rot. Bonds6

About 1-[(3,4-difluorophenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1-methylurea

1-[(3,4-difluorophenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1-methylurea (PubChem CID 55589415) has the molecular formula C17H21F2N3OS and a molecular weight of 353.44 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1-methylurea.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1-methylurea
PubChem CID55589415
Molecular FormulaC17H21F2N3OS
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name1-[(3,4-difluorophenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1-methylurea
SMILESCN(Cc1ccc(F)c(F)c1)C(=O)NCC(c1ccsc1)N(C)C
InChIInChI=1S/C17H21F2N3OS/c1-21(2)16(13-6-7-24-11-13)9-20-17(23)22(3)10-12-4-5-14(18)15(19)8-12/h4-8,11,16H,9-10H2,1-3H3,(H,20,23)
InChIKeyQOCFLJPYURTLAS-UHFFFAOYSA-N
XLogP3.47
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(4-fluorophenyl)methyl]urea
CID 30606373
1-N,4-N-bis[2-(dimethylamino)-2-thiophen-3-ylethyl]benzene-1,4-dicarboxamide
CID 46592184
N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-(2-fluorophenyl)acetamide
CID 32631324
3-[[(3,4-difluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 122019411
N'-[2-(dimethylamino)-2-thiophen-3-ylethyl]-N-ethyloxamide
CID 16932111
1-(4-chlorophenyl)-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 16931095
2-(2,4-dichlorophenyl)-N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]acetamide
CID 32631221
(2S)-2-amino-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]propanamide
CID 119850709
N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3,5-dimethylbenzamide
CID 42548990
2-[4-(difluoromethoxy)phenyl]-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]acetamide
CID 47024523
2-[4-(difluoromethoxy)phenyl]-N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]acetamide
CID 32632483
5-chloro-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1-benzofuran-2-carboxamide
CID 46592179

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1-methylurea?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1-methylurea (CID 55589415) is 1-[(3,4-difluorophenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1-methylurea.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1-methylurea?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1-methylurea is CN(Cc1ccc(F)c(F)c1)C(=O)NCC(c1ccsc1)N(C)C.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1-methylurea?
The InChIKey is QOCFLJPYURTLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3OS/c1-21(2)16(13-6-7-24-11-13)9-20-17(23)22(3)10-12-4-5-14(18)15(19)8-12/h4-8,11,16H,9-10H2,1-3H3,(H,20,23).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1-methylurea?
1-[(3,4-difluorophenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1-methylurea has a molecular weight of 353.44 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1-methylurea is sourced from PubChem (CID 55589415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).