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

C10H15BrN2O2S — CID 110894443

IUPAC1-[(4-bromothiophen-2-yl)methyl]-3-(1-hydroxybutan-2-yl)urea
SMILESCCC(CO)NC(=O)NCc1cc(Br)cs1
InChIInChI=1S/C10H15BrN2O2S/c1-2-8(5-14)13-10(15)12-4-9-3-7(11)6-16-9/h3,6,8,14H,2,4-5H2,1H3,(H2,12,13,15)
InChIKeyFBANQYKCGIFUMW-UHFFFAOYSA-N
MW307.21 g/mol
LogP2.08
Rot. Bonds5

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

1-[(4-bromothiophen-2-yl)methyl]-3-(1-hydroxybutan-2-yl)urea (PubChem CID 110894443) has the molecular formula C10H15BrN2O2S and a molecular weight of 307.21 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-3-(1-hydroxybutan-2-yl)urea.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-3-(1-hydroxybutan-2-yl)urea
PubChem CID110894443
Molecular FormulaC10H15BrN2O2S
Molecular Weight307.21 g/mol
Exact Mass306.00
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-3-(1-hydroxybutan-2-yl)urea
SMILESCCC(CO)NC(=O)NCc1cc(Br)cs1
InChIInChI=1S/C10H15BrN2O2S/c1-2-8(5-14)13-10(15)12-4-9-3-7(11)6-16-9/h3,6,8,14H,2,4-5H2,1H3,(H2,12,13,15)
InChIKeyFBANQYKCGIFUMW-UHFFFAOYSA-N
XLogP2.08
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromothiophen-2-yl)methylamino]butan-1-ol;hydrochloride
CID 132893007
1-[(4-bromothiophen-2-yl)methyl]-3-methylurea
CID 23548634
(2S)-2-amino-N-[(4-bromothiophen-2-yl)methyl]butanamide;hydrochloride
CID 119293800
1-[(4-bromothiophen-2-yl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111338145
2-amino-N-[(4-bromothiophen-2-yl)methyl]-3-methylpentanamide;hydrochloride
CID 119731588
3-(4-bromothiophen-2-yl)-N-(1,3-dihydroxypropan-2-yl)propanamide
CID 131963103
1-[2-(4-bromophenyl)ethyl]-3-(1-hydroxybutan-2-yl)urea
CID 108902377
1-[(4-bromothiophen-2-yl)methyl]-3-(4-cyanophenyl)urea
CID 47253654
1-[(4-bromothiophen-2-yl)methyl]-3-[1-[4-(diethylsulfamoyl)phenyl]ethyl]urea
CID 55769812
1-(1-hydroxybutan-2-yl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]urea
CID 110923403
1-[(4-bromothiophen-2-yl)methyl]-3-[2-(2-methylpropoxy)ethyl]urea
CID 87034524
N-[(4-bromothiophen-2-yl)methyl]-2-methylsulfanylacetamide
CID 47250162

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-(1-hydroxybutan-2-yl)urea?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-(1-hydroxybutan-2-yl)urea (CID 110894443) is 1-[(4-bromothiophen-2-yl)methyl]-3-(1-hydroxybutan-2-yl)urea.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-3-(1-hydroxybutan-2-yl)urea?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-3-(1-hydroxybutan-2-yl)urea is CCC(CO)NC(=O)NCc1cc(Br)cs1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-3-(1-hydroxybutan-2-yl)urea?
The InChIKey is FBANQYKCGIFUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O2S/c1-2-8(5-14)13-10(15)12-4-9-3-7(11)6-16-9/h3,6,8,14H,2,4-5H2,1H3,(H2,12,13,15).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-3-(1-hydroxybutan-2-yl)urea?
1-[(4-bromothiophen-2-yl)methyl]-3-(1-hydroxybutan-2-yl)urea has a molecular weight of 307.21 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-3-(1-hydroxybutan-2-yl)urea is sourced from PubChem (CID 110894443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).