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

C13H10BrN3OS — CID 47253654

IUPAC1-[(4-bromothiophen-2-yl)methyl]-3-(4-cyanophenyl)urea
SMILESN#Cc1ccc(NC(=O)NCc2cc(Br)cs2)cc1
InChIInChI=1S/C13H10BrN3OS/c14-10-5-12(19-8-10)7-16-13(18)17-11-3-1-9(6-15)2-4-11/h1-5,8H,7H2,(H2,16,17,18)
InChIKeyACZVTHMSJYJZSU-UHFFFAOYSA-N
MW336.21 g/mol
LogP3.70
Rot. Bonds3

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

1-[(4-bromothiophen-2-yl)methyl]-3-(4-cyanophenyl)urea (PubChem CID 47253654) has the molecular formula C13H10BrN3OS and a molecular weight of 336.21 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-3-(4-cyanophenyl)urea.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-3-(4-cyanophenyl)urea
PubChem CID47253654
Molecular FormulaC13H10BrN3OS
Molecular Weight336.21 g/mol
Exact Mass334.97
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-3-(4-cyanophenyl)urea
SMILESN#Cc1ccc(NC(=O)NCc2cc(Br)cs2)cc1
InChIInChI=1S/C13H10BrN3OS/c14-10-5-12(19-8-10)7-16-13(18)17-11-3-1-9(6-15)2-4-11/h1-5,8H,7H2,(H2,16,17,18)
InChIKeyACZVTHMSJYJZSU-UHFFFAOYSA-N
XLogP3.70
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(4-bromothiophen-2-yl)methyl]-3-(4-cyanophenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-bromothiophen-2-yl)methylcarbamoylamino]-N-(4-fluorophenyl)acetamide
CID 49255504
1-[(4-bromothiophen-2-yl)methyl]-3-methylurea
CID 23548634
N-[(4-bromothiophen-2-yl)methyl]-1-(4-cyanophenyl)methanesulfonamide
CID 61068581
1-[[3-(4-bromophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]-3-(4-cyanophenyl)urea
CID 118716441
1-(4-cyanophenyl)-3-[(1-hydroxycyclobutyl)methyl]urea
CID 115619734
1-(1-adamantylmethyl)-3-(4-cyanophenyl)urea
CID 108870350
1-[(4-bromothiophen-2-yl)methyl]-3-(1-hydroxybutan-2-yl)urea
CID 110894443
N-[(4-bromothiophen-2-yl)methyl]-3-cyanooxetane-3-carboxamide
CID 115184721
N-[(4-bromothiophen-2-yl)methyl]-2,6-dihydroxybenzamide
CID 113254483
1-[(4-bromothiophen-2-yl)methyl]-3-(3-hydroxypropyl)urea
CID 110894395
1-(4-bromo-2-ethylphenyl)-3-(4-cyanophenyl)urea
CID 81288018
2-[(4-bromothiophen-2-yl)methylcarbamoylamino]-3-fluorobenzoic acid
CID 81497765

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-(4-cyanophenyl)urea?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-(4-cyanophenyl)urea (CID 47253654) is 1-[(4-bromothiophen-2-yl)methyl]-3-(4-cyanophenyl)urea.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-3-(4-cyanophenyl)urea?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-3-(4-cyanophenyl)urea is N#Cc1ccc(NC(=O)NCc2cc(Br)cs2)cc1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-3-(4-cyanophenyl)urea?
The InChIKey is ACZVTHMSJYJZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3OS/c14-10-5-12(19-8-10)7-16-13(18)17-11-3-1-9(6-15)2-4-11/h1-5,8H,7H2,(H2,16,17,18).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-3-(4-cyanophenyl)urea?
1-[(4-bromothiophen-2-yl)methyl]-3-(4-cyanophenyl)urea has a molecular weight of 336.21 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-3-(4-cyanophenyl)urea is sourced from PubChem (CID 47253654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).