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

C10H15BrN2OS — CID 47236786

IUPAC1-[(4-bromothiophen-2-yl)methyl]-3-butan-2-ylurea
SMILESCCC(C)NC(=O)NCc1cc(Br)cs1
InChIInChI=1S/C10H15BrN2OS/c1-3-7(2)13-10(14)12-5-9-4-8(11)6-15-9/h4,6-7H,3,5H2,1-2H3,(H2,12,13,14)
InChIKeyVAYCHWHZHDJTNI-UHFFFAOYSA-N
MW291.21 g/mol
LogP3.11
Rot. Bonds4

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

1-[(4-bromothiophen-2-yl)methyl]-3-butan-2-ylurea (PubChem CID 47236786) has the molecular formula C10H15BrN2OS and a molecular weight of 291.21 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-3-butan-2-ylurea.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-3-butan-2-ylurea
PubChem CID47236786
Molecular FormulaC10H15BrN2OS
Molecular Weight291.21 g/mol
Exact Mass290.01
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-3-butan-2-ylurea
SMILESCCC(C)NC(=O)NCc1cc(Br)cs1
InChIInChI=1S/C10H15BrN2OS/c1-3-7(2)13-10(14)12-5-9-4-8(11)6-15-9/h4,6-7H,3,5H2,1-2H3,(H2,12,13,14)
InChIKeyVAYCHWHZHDJTNI-UHFFFAOYSA-N
XLogP3.11
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.21
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-butan-2-ylurea?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-3-butan-2-ylurea (CID 47236786) is 1-[(4-bromothiophen-2-yl)methyl]-3-butan-2-ylurea.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-3-butan-2-ylurea?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-3-butan-2-ylurea is CCC(C)NC(=O)NCc1cc(Br)cs1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-3-butan-2-ylurea?
The InChIKey is VAYCHWHZHDJTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2OS/c1-3-7(2)13-10(14)12-5-9-4-8(11)6-15-9/h4,6-7H,3,5H2,1-2H3,(H2,12,13,14).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-3-butan-2-ylurea?
1-[(4-bromothiophen-2-yl)methyl]-3-butan-2-ylurea has a molecular weight of 291.21 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-butan-2-ylurea is sourced from PubChem (CID 47236786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).