1-[(5-bromothiophene-2-carbonyl)amino]-3-(2-methyl-2-morpholin-4-ylpropyl)urea

C14H21BrN4O3S — CID 78831069

IUPAC1-[(5-bromothiophene-2-carbonyl)amino]-3-(2-methyl-2-morpholin-4-ylpropyl)urea
SMILESCC(C)(CNC(=O)NNC(=O)c1ccc(Br)s1)N1CCOCC1
InChIInChI=1S/C14H21BrN4O3S/c1-14(2,19-5-7-22-8-6-19)9-16-13(21)18-17-12(20)10-3-4-11(15)23-10/h3-4H,5-9H2,1-2H3,(H,17,20)(H2,16,18,21)
InChIKeyWDSSHXMGIHAFGE-UHFFFAOYSA-N
MW405.32 g/mol
LogP1.57
Rot. Bonds4

About 1-[(5-bromothiophene-2-carbonyl)amino]-3-(2-methyl-2-morpholin-4-ylpropyl)urea

1-[(5-bromothiophene-2-carbonyl)amino]-3-(2-methyl-2-morpholin-4-ylpropyl)urea (PubChem CID 78831069) has the molecular formula C14H21BrN4O3S and a molecular weight of 405.32 g/mol. Its IUPAC name is 1-[(5-bromothiophene-2-carbonyl)amino]-3-(2-methyl-2-morpholin-4-ylpropyl)urea.

Molecular Properties

Compound Name1-[(5-bromothiophene-2-carbonyl)amino]-3-(2-methyl-2-morpholin-4-ylpropyl)urea
PubChem CID78831069
Molecular FormulaC14H21BrN4O3S
Molecular Weight405.32 g/mol
Exact Mass404.05
IUPAC Name1-[(5-bromothiophene-2-carbonyl)amino]-3-(2-methyl-2-morpholin-4-ylpropyl)urea
SMILESCC(C)(CNC(=O)NNC(=O)c1ccc(Br)s1)N1CCOCC1
InChIInChI=1S/C14H21BrN4O3S/c1-14(2,19-5-7-22-8-6-19)9-16-13(21)18-17-12(20)10-3-4-11(15)23-10/h3-4H,5-9H2,1-2H3,(H,17,20)(H2,16,18,21)
InChIKeyWDSSHXMGIHAFGE-UHFFFAOYSA-N
XLogP1.57
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophene-2-carbonyl)amino]-3-(2-methyl-2-morpholin-4-ylpropyl)urea?
The IUPAC name of 1-[(5-bromothiophene-2-carbonyl)amino]-3-(2-methyl-2-morpholin-4-ylpropyl)urea (CID 78831069) is 1-[(5-bromothiophene-2-carbonyl)amino]-3-(2-methyl-2-morpholin-4-ylpropyl)urea.
What is the SMILES notation for 1-[(5-bromothiophene-2-carbonyl)amino]-3-(2-methyl-2-morpholin-4-ylpropyl)urea?
The canonical SMILES for 1-[(5-bromothiophene-2-carbonyl)amino]-3-(2-methyl-2-morpholin-4-ylpropyl)urea is CC(C)(CNC(=O)NNC(=O)c1ccc(Br)s1)N1CCOCC1.
What is the InChIKey of 1-[(5-bromothiophene-2-carbonyl)amino]-3-(2-methyl-2-morpholin-4-ylpropyl)urea?
The InChIKey is WDSSHXMGIHAFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O3S/c1-14(2,19-5-7-22-8-6-19)9-16-13(21)18-17-12(20)10-3-4-11(15)23-10/h3-4H,5-9H2,1-2H3,(H,17,20)(H2,16,18,21).
What are the key properties of 1-[(5-bromothiophene-2-carbonyl)amino]-3-(2-methyl-2-morpholin-4-ylpropyl)urea?
1-[(5-bromothiophene-2-carbonyl)amino]-3-(2-methyl-2-morpholin-4-ylpropyl)urea has a molecular weight of 405.32 g/mol, XLogP of 1.57, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophene-2-carbonyl)amino]-3-(2-methyl-2-morpholin-4-ylpropyl)urea is sourced from PubChem (CID 78831069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).