1-(2,6-dichloro-4-pyridinyl)-3-(2-thiophen-2-ylethyl)urea

C12H11Cl2N3OS — CID 3286045

IUPAC1-(2,6-dichloro-4-pyridinyl)-3-(2-thiophen-2-ylethyl)urea
SMILESO=C(NCCc1cccs1)Nc1cc(Cl)nc(Cl)c1
InChIInChI=1S/C12H11Cl2N3OS/c13-10-6-8(7-11(14)17-10)16-12(18)15-4-3-9-2-1-5-19-9/h1-2,5-7H,3-4H2,(H2,15,16,17,18)
InChIKeyCBXCCPXVZOJKOY-UHFFFAOYSA-N
MW316.21 g/mol
LogP3.81
Rot. Bonds4

About 1-(2,6-dichloro-4-pyridinyl)-3-(2-thiophen-2-ylethyl)urea

1-(2,6-dichloro-4-pyridinyl)-3-(2-thiophen-2-ylethyl)urea (PubChem CID 3286045) has the molecular formula C12H11Cl2N3OS and a molecular weight of 316.21 g/mol. Its IUPAC name is 1-(2,6-dichloro-4-pyridinyl)-3-(2-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name1-(2,6-dichloro-4-pyridinyl)-3-(2-thiophen-2-ylethyl)urea
PubChem CID3286045
Molecular FormulaC12H11Cl2N3OS
Molecular Weight316.21 g/mol
Exact Mass315.00
IUPAC Name1-(2,6-dichloro-4-pyridinyl)-3-(2-thiophen-2-ylethyl)urea
SMILESO=C(NCCc1cccs1)Nc1cc(Cl)nc(Cl)c1
InChIInChI=1S/C12H11Cl2N3OS/c13-10-6-8(7-11(14)17-10)16-12(18)15-4-3-9-2-1-5-19-9/h1-2,5-7H,3-4H2,(H2,15,16,17,18)
InChIKeyCBXCCPXVZOJKOY-UHFFFAOYSA-N
XLogP3.81
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-(2-thiophen-2-ylethyl)urea
CID 6457397
1-(3,4-dimethylphenyl)-3-(2-thiophen-2-ylethyl)urea
CID 4665245
1-(3-iodophenyl)-3-(2-thiophen-2-ylethyl)urea
CID 3732089
1-(3-chloro-4-thiomorpholin-4-ylphenyl)-3-(2-thiophen-2-ylethyl)urea
CID 60612095
2-fluoro-5-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid
CID 61190854
4-chloro-2-(2-thiophen-2-ylethylcarbamoylamino)benzoic acid
CID 61191026
6-chloro-N-(2-thiophen-2-ylethyl)pyridine-2-carboxamide
CID 62233796
2-[4-(2-thiophen-2-ylethylcarbamoylamino)pyrazol-1-yl]acetic acid
CID 61191363
2-chloro-6-(methylamino)-N-(2-thiophen-2-ylethyl)pyridine-4-carboxamide
CID 62167624
1-(3-chlorophenyl)-3-(2-thiophen-2-ylethyl)thiourea
CID 5019399
methyl 2-(2-thiophen-2-ylethylcarbamoylamino)pyridine-4-carboxylate
CID 122141163
3-chloro-N-(2-thiophen-2-ylethyl)benzamide
CID 18111212

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-4-pyridinyl)-3-(2-thiophen-2-ylethyl)urea?
The IUPAC name of 1-(2,6-dichloro-4-pyridinyl)-3-(2-thiophen-2-ylethyl)urea (CID 3286045) is 1-(2,6-dichloro-4-pyridinyl)-3-(2-thiophen-2-ylethyl)urea.
What is the SMILES notation for 1-(2,6-dichloro-4-pyridinyl)-3-(2-thiophen-2-ylethyl)urea?
The canonical SMILES for 1-(2,6-dichloro-4-pyridinyl)-3-(2-thiophen-2-ylethyl)urea is O=C(NCCc1cccs1)Nc1cc(Cl)nc(Cl)c1.
What is the InChIKey of 1-(2,6-dichloro-4-pyridinyl)-3-(2-thiophen-2-ylethyl)urea?
The InChIKey is CBXCCPXVZOJKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3OS/c13-10-6-8(7-11(14)17-10)16-12(18)15-4-3-9-2-1-5-19-9/h1-2,5-7H,3-4H2,(H2,15,16,17,18).
What are the key properties of 1-(2,6-dichloro-4-pyridinyl)-3-(2-thiophen-2-ylethyl)urea?
1-(2,6-dichloro-4-pyridinyl)-3-(2-thiophen-2-ylethyl)urea has a molecular weight of 316.21 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-4-pyridinyl)-3-(2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 3286045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).