1-[(5-chlorothiophene-2-carbonyl)amino]-3-(2-methoxyethyl)urea

C9H12ClN3O3S — CID 59536943

IUPAC1-[(5-chlorothiophene-2-carbonyl)amino]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)NNC(=O)c1ccc(Cl)s1
InChIInChI=1S/C9H12ClN3O3S/c1-16-5-4-11-9(15)13-12-8(14)6-2-3-7(10)17-6/h2-3H,4-5H2,1H3,(H,12,14)(H2,11,13,15)
InChIKeyRLNRTILIBLSLOF-UHFFFAOYSA-N
MW277.73 g/mol
LogP0.99
Rot. Bonds4

About 1-[(5-chlorothiophene-2-carbonyl)amino]-3-(2-methoxyethyl)urea

1-[(5-chlorothiophene-2-carbonyl)amino]-3-(2-methoxyethyl)urea (PubChem CID 59536943) has the molecular formula C9H12ClN3O3S and a molecular weight of 277.73 g/mol. Its IUPAC name is 1-[(5-chlorothiophene-2-carbonyl)amino]-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[(5-chlorothiophene-2-carbonyl)amino]-3-(2-methoxyethyl)urea
PubChem CID59536943
Molecular FormulaC9H12ClN3O3S
Molecular Weight277.73 g/mol
Exact Mass277.03
IUPAC Name1-[(5-chlorothiophene-2-carbonyl)amino]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)NNC(=O)c1ccc(Cl)s1
InChIInChI=1S/C9H12ClN3O3S/c1-16-5-4-11-9(15)13-12-8(14)6-2-3-7(10)17-6/h2-3H,4-5H2,1H3,(H,12,14)(H2,11,13,15)
InChIKeyRLNRTILIBLSLOF-UHFFFAOYSA-N
XLogP0.99
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.73
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophene-2-carbonyl)amino]-3-(2-methoxyethyl)urea?
The IUPAC name of 1-[(5-chlorothiophene-2-carbonyl)amino]-3-(2-methoxyethyl)urea (CID 59536943) is 1-[(5-chlorothiophene-2-carbonyl)amino]-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[(5-chlorothiophene-2-carbonyl)amino]-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-[(5-chlorothiophene-2-carbonyl)amino]-3-(2-methoxyethyl)urea is COCCNC(=O)NNC(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-[(5-chlorothiophene-2-carbonyl)amino]-3-(2-methoxyethyl)urea?
The InChIKey is RLNRTILIBLSLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O3S/c1-16-5-4-11-9(15)13-12-8(14)6-2-3-7(10)17-6/h2-3H,4-5H2,1H3,(H,12,14)(H2,11,13,15).
What are the key properties of 1-[(5-chlorothiophene-2-carbonyl)amino]-3-(2-methoxyethyl)urea?
1-[(5-chlorothiophene-2-carbonyl)amino]-3-(2-methoxyethyl)urea has a molecular weight of 277.73 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophene-2-carbonyl)amino]-3-(2-methoxyethyl)urea is sourced from PubChem (CID 59536943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).