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

C9H13BrN2O2S — CID 110894395

IUPAC1-[(4-bromothiophen-2-yl)methyl]-3-(3-hydroxypropyl)urea
SMILESO=C(NCCCO)NCc1cc(Br)cs1
InChIInChI=1S/C9H13BrN2O2S/c10-7-4-8(15-6-7)5-12-9(14)11-2-1-3-13/h4,6,13H,1-3,5H2,(H2,11,12,14)
InChIKeyOKJHHTUDGQLPHZ-UHFFFAOYSA-N
MW293.19 g/mol
LogP1.69
Rot. Bonds5

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

1-[(4-bromothiophen-2-yl)methyl]-3-(3-hydroxypropyl)urea (PubChem CID 110894395) has the molecular formula C9H13BrN2O2S and a molecular weight of 293.19 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-3-(3-hydroxypropyl)urea.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-3-(3-hydroxypropyl)urea
PubChem CID110894395
Molecular FormulaC9H13BrN2O2S
Molecular Weight293.19 g/mol
Exact Mass291.99
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-3-(3-hydroxypropyl)urea
SMILESO=C(NCCCO)NCc1cc(Br)cs1
InChIInChI=1S/C9H13BrN2O2S/c10-7-4-8(15-6-7)5-12-9(14)11-2-1-3-13/h4,6,13H,1-3,5H2,(H2,11,12,14)
InChIKeyOKJHHTUDGQLPHZ-UHFFFAOYSA-N
XLogP1.69
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.19
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(4-bromothiophen-2-yl)methyl]-3-methylurea
CID 23548634
1-[(4-bromothiophen-2-yl)methyl]-3-[2-(2-methylpropoxy)ethyl]urea
CID 87034524
2-hydroxyethyl N-[(4-bromothiophen-2-yl)methyl]carbamate
CID 79348647
1-[(4-bromothiophen-2-yl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111338145
1-[(4-bromothiophen-2-yl)methyl]-3-(1-hydroxybutan-2-yl)urea
CID 110894443
N-[(4-bromothiophen-2-yl)methyl]cyclopropanecarboxamide
CID 47250199
4-[(4-bromothiophen-2-yl)methylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498514
2-[(4-bromothiophen-2-yl)methylcarbamoylamino]-N-(4-fluorophenyl)acetamide
CID 49255504
5-[[(4-bromothiophen-2-yl)methylcarbamoylamino]methyl]pyridine-2-carboxylic acid
CID 81090020
1-[(4-bromophenyl)methyl]-3-(5-hydroxypentyl)urea
CID 108899482
N-[(4-bromothiophen-2-yl)methyl]-2-methylsulfanylacetamide
CID 47250162
N-[(4-bromothiophen-2-yl)methyl]thiadiazole-4-carboxamide
CID 47352361

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-(3-hydroxypropyl)urea?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-(3-hydroxypropyl)urea (CID 110894395) is 1-[(4-bromothiophen-2-yl)methyl]-3-(3-hydroxypropyl)urea.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-3-(3-hydroxypropyl)urea?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-3-(3-hydroxypropyl)urea is O=C(NCCCO)NCc1cc(Br)cs1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-3-(3-hydroxypropyl)urea?
The InChIKey is OKJHHTUDGQLPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2S/c10-7-4-8(15-6-7)5-12-9(14)11-2-1-3-13/h4,6,13H,1-3,5H2,(H2,11,12,14).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-3-(3-hydroxypropyl)urea?
1-[(4-bromothiophen-2-yl)methyl]-3-(3-hydroxypropyl)urea has a molecular weight of 293.19 g/mol, XLogP of 1.69, 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-(3-hydroxypropyl)urea is sourced from PubChem (CID 110894395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).