1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(2,6-dimethylphenyl)urea

C14H14BrN3OS — CID 77105261

IUPAC1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(2,6-dimethylphenyl)urea
SMILESCc1cccc(C)c1NC(=O)N/N=C/c1ccc(Br)s1
InChIInChI=1S/C14H14BrN3OS/c1-9-4-3-5-10(2)13(9)17-14(19)18-16-8-11-6-7-12(15)20-11/h3-8H,1-2H3,(H2,17,18,19)/b16-8+
InChIKeyMHODWNUDQWRHKJ-LZYBPNLTSA-N
MW352.26 g/mol
LogP4.28
Rot. Bonds3

About 1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(2,6-dimethylphenyl)urea

1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(2,6-dimethylphenyl)urea (PubChem CID 77105261) has the molecular formula C14H14BrN3OS and a molecular weight of 352.26 g/mol. Its IUPAC name is 1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(2,6-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(2,6-dimethylphenyl)urea
PubChem CID77105261
Molecular FormulaC14H14BrN3OS
Molecular Weight352.26 g/mol
Exact Mass351.00
IUPAC Name1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(2,6-dimethylphenyl)urea
SMILESCc1cccc(C)c1NC(=O)N/N=C/c1ccc(Br)s1
InChIInChI=1S/C14H14BrN3OS/c1-9-4-3-5-10(2)13(9)17-14(19)18-16-8-11-6-7-12(15)20-11/h3-8H,1-2H3,(H2,17,18,19)/b16-8+
InChIKeyMHODWNUDQWRHKJ-LZYBPNLTSA-N
XLogP4.28
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-thiophenecarbaldehyde N-phenylsemicarbazone
CID 6870978
1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-phenylurea
CID 5337794
1-(2,6-dimethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]urea
CID 77105260
1-[(5-Bromothiophen-2-yl)methylideneamino]-3-phenylurea
CID 769772
1-[(3-Methylthiophen-2-yl)methylideneamino]-3-phenylurea
CID 774529
4-{2-[(5-bromo-2-thienyl)methylene]hydrazino}-N-(2,4-dimethylphenyl)-4-oxobutanamide
CID 5349688
1-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-3-phenylurea
CID 5404078
5-bromo-2-thiophenecarbaldehyde N-(4-methylphenyl)thiosemicarbazone
CID 6875600
1-(2,4-dimethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]urea
CID 9856779
1-(2,4-Dimethylphenyl)-3-(thiophen-2-ylmethylideneamino)urea
CID 69343878
1-(2,6-dimethylphenyl)-3-[(E)-(5-methylthiophen-2-yl)methylideneamino]urea
CID 90298994
1-[(5-Bromothiophen-2-yl)methylideneamino]-3-(2,6-dimethylphenyl)urea
CID 123373591

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(2,6-dimethylphenyl)urea?
The IUPAC name of 1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(2,6-dimethylphenyl)urea (CID 77105261) is 1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(2,6-dimethylphenyl)urea.
What is the SMILES notation for 1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(2,6-dimethylphenyl)urea?
The canonical SMILES for 1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(2,6-dimethylphenyl)urea is Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(Br)s1.
What is the InChIKey of 1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(2,6-dimethylphenyl)urea?
The InChIKey is MHODWNUDQWRHKJ-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H14BrN3OS/c1-9-4-3-5-10(2)13(9)17-14(19)18-16-8-11-6-7-12(15)20-11/h3-8H,1-2H3,(H2,17,18,19)/b16-8+.
What are the key properties of 1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(2,6-dimethylphenyl)urea?
1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(2,6-dimethylphenyl)urea has a molecular weight of 352.26 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-(2,6-dimethylphenyl)urea is sourced from PubChem (CID 77105261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).