1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-phenylurea

C13H13BrN2OS — CID 47390277

IUPAC1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-phenylurea
SMILESCN(Cc1csc(Br)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C13H13BrN2OS/c1-16(8-10-7-12(14)18-9-10)13(17)15-11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H,15,17)
InChIKeyMZEWJYCKRDQHQO-UHFFFAOYSA-N
MW325.23 g/mol
LogP4.17
Rot. Bonds3

About 1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-phenylurea

1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-phenylurea (PubChem CID 47390277) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is 1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-phenylurea.

Molecular Properties

Compound Name1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-phenylurea
PubChem CID47390277
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-phenylurea
SMILESCN(Cc1csc(Br)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C13H13BrN2OS/c1-16(8-10-7-12(14)18-9-10)13(17)15-11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H,15,17)
InChIKeyMZEWJYCKRDQHQO-UHFFFAOYSA-N
XLogP4.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-aminophenyl)-1-[(5-bromothiophen-3-yl)methyl]-1-methylurea
CID 54986825
1-[(5-bromothiophen-3-yl)methyl]-3-(3,5-dichlorophenyl)-1-methylurea
CID 107653640
2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-thiophen-2-ylacetic acid
CID 115285378
1-methyl-3-phenyl-1-[(4-phenylphenyl)methyl]urea
CID 134799082
2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-ethylbutanoic acid
CID 79804487
N-[(5-bromothiophen-3-yl)methyl]-N-methylpyridine-2-carboxamide
CID 54984032
(2R)-4-amino-2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-4-oxobutanoic acid
CID 107826989
2-[[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]methyl]butanoic acid
CID 65221363
1-methyl-3-phenyl-1-(thiophen-2-ylmethyl)urea
CID 27868226
4-amino-N-[(5-bromothiophen-3-yl)methyl]-N-methyl-4-phenylbutanamide
CID 63323822
N-[(5-bromothiophen-3-yl)methyl]-N-methylfuran-2-carboxamide
CID 61394582
ethyl 2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]acetate
CID 47390511

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-phenylurea?
The IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-phenylurea (CID 47390277) is 1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-phenylurea.
What is the SMILES notation for 1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-phenylurea?
The canonical SMILES for 1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-phenylurea is CN(Cc1csc(Br)c1)C(=O)Nc1ccccc1.
What is the InChIKey of 1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-phenylurea?
The InChIKey is MZEWJYCKRDQHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c1-16(8-10-7-12(14)18-9-10)13(17)15-11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H,15,17).
What are the key properties of 1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-phenylurea?
1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-phenylurea has a molecular weight of 325.23 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-3-yl)methyl]-1-methyl-3-phenylurea is sourced from PubChem (CID 47390277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).