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

C10H15BrN2OS — CID 47236177

IUPAC1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C10H15BrN2OS/c1-7(2)12-10(14)13(3)5-9-4-8(11)6-15-9/h4,6-7H,5H2,1-3H3,(H,12,14)
InChIKeyVYFDVUQTXOTSTH-UHFFFAOYSA-N
MW291.21 g/mol
LogP3.06
Rot. Bonds3

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

1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-propan-2-ylurea (PubChem CID 47236177) has the molecular formula C10H15BrN2OS and a molecular weight of 291.21 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-propan-2-ylurea
PubChem CID47236177
Molecular FormulaC10H15BrN2OS
Molecular Weight291.21 g/mol
Exact Mass290.01
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C10H15BrN2OS/c1-7(2)12-10(14)13(3)5-9-4-8(11)6-15-9/h4,6-7H,5H2,1-3H3,(H,12,14)
InChIKeyVYFDVUQTXOTSTH-UHFFFAOYSA-N
XLogP3.06
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.21
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-propan-2-ylurea?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-propan-2-ylurea (CID 47236177) is 1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-propan-2-ylurea.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-propan-2-ylurea?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-propan-2-ylurea is CC(C)NC(=O)N(C)Cc1cc(Br)cs1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-propan-2-ylurea?
The InChIKey is VYFDVUQTXOTSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2OS/c1-7(2)12-10(14)13(3)5-9-4-8(11)6-15-9/h4,6-7H,5H2,1-3H3,(H,12,14).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-propan-2-ylurea?
1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-propan-2-ylurea has a molecular weight of 291.21 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-1-methyl-3-propan-2-ylurea is sourced from PubChem (CID 47236177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).