1-[(5-bromothiophen-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea

C12H16BrN3O2S — CID 94058453

IUPAC1-[(5-bromothiophen-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea
SMILESO=C(NCc1csc(Br)c1)N[C@@H]1CCCCNC1=O
InChIInChI=1S/C12H16BrN3O2S/c13-10-5-8(7-19-10)6-15-12(18)16-9-3-1-2-4-14-11(9)17/h5,7,9H,1-4,6H2,(H,14,17)(H2,15,16,18)/t9-/m1/s1
InChIKeySTHMCDAXDFJWRX-SECBINFHSA-N
MW346.25 g/mol
LogP1.98
Rot. Bonds3

About 1-[(5-bromothiophen-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea

1-[(5-bromothiophen-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea (PubChem CID 94058453) has the molecular formula C12H16BrN3O2S and a molecular weight of 346.25 g/mol. Its IUPAC name is 1-[(5-bromothiophen-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea.

Molecular Properties

Compound Name1-[(5-bromothiophen-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea
PubChem CID94058453
Molecular FormulaC12H16BrN3O2S
Molecular Weight346.25 g/mol
Exact Mass345.01
IUPAC Name1-[(5-bromothiophen-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea
SMILESO=C(NCc1csc(Br)c1)N[C@@H]1CCCCNC1=O
InChIInChI=1S/C12H16BrN3O2S/c13-10-5-8(7-19-10)6-15-12(18)16-9-3-1-2-4-14-11(9)17/h5,7,9H,1-4,6H2,(H,14,17)(H2,15,16,18)/t9-/m1/s1
InChIKeySTHMCDAXDFJWRX-SECBINFHSA-N
XLogP1.98
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-2-oxoazepan-3-yl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea
CID 97078096
1-(2-oxoazepan-3-yl)-3-(2-thiophen-3-ylethyl)urea
CID 47248756
1-(2-bromoprop-2-enyl)-3-[(3S)-2-oxoazepan-3-yl]urea
CID 94221416
1-[(3S)-2-oxoazepan-3-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 94058390
1-[[1-(5-bromothiophen-2-yl)cyclobutyl]methyl]-3-(2-oxopiperidin-3-yl)urea
CID 154745564
1-(2-oxoazepan-3-yl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 51084223
1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-[(3S)-2-oxoazepan-3-yl]urea
CID 97071107
1-[(2-methyl-1-benzofuran-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea
CID 129398656
2-[(5-bromothiophen-3-yl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975664
1-[(6-morpholin-4-yl-3-pyridinyl)methyl]-3-(2-oxoazepan-3-yl)urea
CID 51084089
N-[(5-bromothiophen-3-yl)methyl]-2-methylpropanamide
CID 131134392
1-decyl-3-[(3S)-2-oxoazepan-3-yl]urea
CID 11392789

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea?
The IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea (CID 94058453) is 1-[(5-bromothiophen-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea.
What is the SMILES notation for 1-[(5-bromothiophen-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea?
The canonical SMILES for 1-[(5-bromothiophen-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea is O=C(NCc1csc(Br)c1)N[C@@H]1CCCCNC1=O.
What is the InChIKey of 1-[(5-bromothiophen-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea?
The InChIKey is STHMCDAXDFJWRX-SECBINFHSA-N. The full InChI is InChI=1S/C12H16BrN3O2S/c13-10-5-8(7-19-10)6-15-12(18)16-9-3-1-2-4-14-11(9)17/h5,7,9H,1-4,6H2,(H,14,17)(H2,15,16,18)/t9-/m1/s1.
What are the key properties of 1-[(5-bromothiophen-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea?
1-[(5-bromothiophen-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea has a molecular weight of 346.25 g/mol, XLogP of 1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-3-yl)methyl]-3-[(3R)-2-oxoazepan-3-yl]urea is sourced from PubChem (CID 94058453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).