1-[(5-bromothiophen-2-yl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-methylurea

C16H19BrFN3OS — CID 60605369

IUPAC1-[(5-bromothiophen-2-yl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-methylurea
SMILESCN(Cc1ccc(Br)s1)C(=O)NCc1ccc(N(C)C)c(F)c1
InChIInChI=1S/C16H19BrFN3OS/c1-20(2)14-6-4-11(8-13(14)18)9-19-16(22)21(3)10-12-5-7-15(17)23-12/h4-8H,9-10H2,1-3H3,(H,19,22)
InChIKeyJWHWBGIUPZUGOO-UHFFFAOYSA-N
MW400.32 g/mol
LogP4.06
Rot. Bonds5

About 1-[(5-bromothiophen-2-yl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-methylurea

1-[(5-bromothiophen-2-yl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-methylurea (PubChem CID 60605369) has the molecular formula C16H19BrFN3OS and a molecular weight of 400.32 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-methylurea.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-methylurea
PubChem CID60605369
Molecular FormulaC16H19BrFN3OS
Molecular Weight400.32 g/mol
Exact Mass399.04
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-methylurea
SMILESCN(Cc1ccc(Br)s1)C(=O)NCc1ccc(N(C)C)c(F)c1
InChIInChI=1S/C16H19BrFN3OS/c1-20(2)14-6-4-11(8-13(14)18)9-19-16(22)21(3)10-12-5-7-15(17)23-12/h4-8H,9-10H2,1-3H3,(H,19,22)
InChIKeyJWHWBGIUPZUGOO-UHFFFAOYSA-N
XLogP4.06
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-methylurea?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-methylurea (CID 60605369) is 1-[(5-bromothiophen-2-yl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-methylurea.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-methylurea?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-methylurea is CN(Cc1ccc(Br)s1)C(=O)NCc1ccc(N(C)C)c(F)c1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-methylurea?
The InChIKey is JWHWBGIUPZUGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFN3OS/c1-20(2)14-6-4-11(8-13(14)18)9-19-16(22)21(3)10-12-5-7-15(17)23-12/h4-8H,9-10H2,1-3H3,(H,19,22).
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-methylurea?
1-[(5-bromothiophen-2-yl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-methylurea has a molecular weight of 400.32 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-methylurea is sourced from PubChem (CID 60605369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).