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

C7H9BrN2OS — CID 23548634

IUPAC1-[(4-bromothiophen-2-yl)methyl]-3-methylurea
SMILESCNC(=O)NCc1cc(Br)cs1
InChIInChI=1S/C7H9BrN2OS/c1-9-7(11)10-3-6-2-5(8)4-12-6/h2,4H,3H2,1H3,(H2,9,10,11)
InChIKeyBRHMVJIDTXFJOJ-UHFFFAOYSA-N
MW249.13 g/mol
LogP1.94
Rot. Bonds2

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

1-[(4-bromothiophen-2-yl)methyl]-3-methylurea (PubChem CID 23548634) has the molecular formula C7H9BrN2OS and a molecular weight of 249.13 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-3-methylurea.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-3-methylurea
PubChem CID23548634
Molecular FormulaC7H9BrN2OS
Molecular Weight249.13 g/mol
Exact Mass247.96
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-3-methylurea
SMILESCNC(=O)NCc1cc(Br)cs1
InChIInChI=1S/C7H9BrN2OS/c1-9-7(11)10-3-6-2-5(8)4-12-6/h2,4H,3H2,1H3,(H2,9,10,11)
InChIKeyBRHMVJIDTXFJOJ-UHFFFAOYSA-N
XLogP1.94
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.13
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-bromothiophen-2-yl)methyl]-3-(3-hydroxypropyl)urea
CID 110894395
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]-2-methylsulfanylacetamide
CID 47250162
2-hydroxyethyl N-[(4-bromothiophen-2-yl)methyl]carbamate
CID 79348647
N-[(4-bromothiophen-2-yl)methyl]-2-[1-(methylamino)cyclohexyl]acetamide
CID 65242573
1-[(4-bromothiophen-2-yl)methyl]-3-[2-(2-methylpropoxy)ethyl]urea
CID 87034524
N-[(4-bromothiophen-2-yl)methyl]cyclopropanecarboxamide
CID 47250199
4-[(4-bromothiophen-2-yl)methylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498514
N-[(4-bromothiophen-2-yl)methyl]-3-cyanooxetane-3-carboxamide
CID 115184721
(2S)-2-amino-N-[(4-bromothiophen-2-yl)methyl]butanamide;hydrochloride
CID 119293800
N-[(4-bromothiophen-2-yl)methyl]dodecanamide
CID 65426710

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-methylurea?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-methylurea (CID 23548634) is 1-[(4-bromothiophen-2-yl)methyl]-3-methylurea.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-3-methylurea?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-3-methylurea is CNC(=O)NCc1cc(Br)cs1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-3-methylurea?
The InChIKey is BRHMVJIDTXFJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2OS/c1-9-7(11)10-3-6-2-5(8)4-12-6/h2,4H,3H2,1H3,(H2,9,10,11).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-3-methylurea?
1-[(4-bromothiophen-2-yl)methyl]-3-methylurea has a molecular weight of 249.13 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-3-methylurea is sourced from PubChem (CID 23548634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).