1-[(3-bromothiophen-2-yl)methyl]-3-(4-fluorophenyl)urea

C12H10BrFN2OS — CID 78983654

IUPAC1-[(3-bromothiophen-2-yl)methyl]-3-(4-fluorophenyl)urea
SMILESO=C(NCc1sccc1Br)Nc1ccc(F)cc1
InChIInChI=1S/C12H10BrFN2OS/c13-10-5-6-18-11(10)7-15-12(17)16-9-3-1-8(14)2-4-9/h1-6H,7H2,(H2,15,16,17)
InChIKeyVTFRZTKLCVYZTR-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.97
Rot. Bonds3

About 1-[(3-bromothiophen-2-yl)methyl]-3-(4-fluorophenyl)urea

1-[(3-bromothiophen-2-yl)methyl]-3-(4-fluorophenyl)urea (PubChem CID 78983654) has the molecular formula C12H10BrFN2OS and a molecular weight of 329.19 g/mol. Its IUPAC name is 1-[(3-bromothiophen-2-yl)methyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(3-bromothiophen-2-yl)methyl]-3-(4-fluorophenyl)urea
PubChem CID78983654
Molecular FormulaC12H10BrFN2OS
Molecular Weight329.19 g/mol
Exact Mass327.97
IUPAC Name1-[(3-bromothiophen-2-yl)methyl]-3-(4-fluorophenyl)urea
SMILESO=C(NCc1sccc1Br)Nc1ccc(F)cc1
InChIInChI=1S/C12H10BrFN2OS/c13-10-5-6-18-11(10)7-15-12(17)16-9-3-1-8(14)2-4-9/h1-6H,7H2,(H2,15,16,17)
InChIKeyVTFRZTKLCVYZTR-UHFFFAOYSA-N
XLogP3.97
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromophenyl)carbamoylamino]-N-(4-fluorophenyl)acetamide
CID 60605382
4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-fluorobenzamide
CID 78986020
tert-butyl N-[4-[(3-bromothiophen-2-yl)methylamino]phenyl]carbamate
CID 104756602
N-[(3-bromothiophen-2-yl)methyl]-2-fluoro-6-methoxybenzamide
CID 79209843
3-[(3-bromothiophen-2-yl)methyl]-1,1-diethylurea
CID 78986182
1-[[1-(aminomethyl)cyclopropyl]methyl]-3-(4-fluorophenyl)urea
CID 113313693
N-[(3-bromothiophen-2-yl)methyl]-3-methylbut-2-enamide
CID 78986047
N-[(3-bromothiophen-2-yl)methyl]thiophene-2-carboxamide
CID 78985953
N-[(3-bromothiophen-2-yl)methyl]-4-chloro-2-fluorobenzamide
CID 78986114
1-(3-bromophenyl)-3-[(3-methylthiophen-2-yl)methyl]urea
CID 47031800
N-[(3-bromothiophen-2-yl)methyl]-6-fluoropyridine-3-carboxamide
CID 78962520
N-[(3-bromothiophen-2-yl)methyl]azetidine-2-carboxamide
CID 131165790

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[(3-bromothiophen-2-yl)methyl]-3-(4-fluorophenyl)urea (CID 78983654) is 1-[(3-bromothiophen-2-yl)methyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[(3-bromothiophen-2-yl)methyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[(3-bromothiophen-2-yl)methyl]-3-(4-fluorophenyl)urea is O=C(NCc1sccc1Br)Nc1ccc(F)cc1.
What is the InChIKey of 1-[(3-bromothiophen-2-yl)methyl]-3-(4-fluorophenyl)urea?
The InChIKey is VTFRZTKLCVYZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2OS/c13-10-5-6-18-11(10)7-15-12(17)16-9-3-1-8(14)2-4-9/h1-6H,7H2,(H2,15,16,17).
What are the key properties of 1-[(3-bromothiophen-2-yl)methyl]-3-(4-fluorophenyl)urea?
1-[(3-bromothiophen-2-yl)methyl]-3-(4-fluorophenyl)urea has a molecular weight of 329.19 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromothiophen-2-yl)methyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 78983654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).