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

C11H15BrN2OS — CID 47253636

IUPAC1-[(4-bromothiophen-2-yl)methyl]-3-(cyclobutylmethyl)urea
SMILESO=C(NCc1cc(Br)cs1)NCC1CCC1
InChIInChI=1S/C11H15BrN2OS/c12-9-4-10(16-7-9)6-14-11(15)13-5-8-2-1-3-8/h4,7-8H,1-3,5-6H2,(H2,13,14,15)
InChIKeyHXLRITLWDPLPHM-UHFFFAOYSA-N
MW303.23 g/mol
LogP3.11
Rot. Bonds4

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

1-[(4-bromothiophen-2-yl)methyl]-3-(cyclobutylmethyl)urea (PubChem CID 47253636) has the molecular formula C11H15BrN2OS and a molecular weight of 303.23 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-3-(cyclobutylmethyl)urea.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-3-(cyclobutylmethyl)urea
PubChem CID47253636
Molecular FormulaC11H15BrN2OS
Molecular Weight303.23 g/mol
Exact Mass302.01
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-3-(cyclobutylmethyl)urea
SMILESO=C(NCc1cc(Br)cs1)NCC1CCC1
InChIInChI=1S/C11H15BrN2OS/c12-9-4-10(16-7-9)6-14-11(15)13-5-8-2-1-3-8/h4,7-8H,1-3,5-6H2,(H2,13,14,15)
InChIKeyHXLRITLWDPLPHM-UHFFFAOYSA-N
XLogP3.11
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-(cyclobutylmethyl)urea?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-(cyclobutylmethyl)urea (CID 47253636) is 1-[(4-bromothiophen-2-yl)methyl]-3-(cyclobutylmethyl)urea.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-3-(cyclobutylmethyl)urea?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-3-(cyclobutylmethyl)urea is O=C(NCc1cc(Br)cs1)NCC1CCC1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-3-(cyclobutylmethyl)urea?
The InChIKey is HXLRITLWDPLPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2OS/c12-9-4-10(16-7-9)6-14-11(15)13-5-8-2-1-3-8/h4,7-8H,1-3,5-6H2,(H2,13,14,15).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-3-(cyclobutylmethyl)urea?
1-[(4-bromothiophen-2-yl)methyl]-3-(cyclobutylmethyl)urea has a molecular weight of 303.23 g/mol, XLogP of 3.11, 4 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-(cyclobutylmethyl)urea is sourced from PubChem (CID 47253636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).