3-(2-chloro-3-pyridinyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea

C13H14ClN3OS — CID 47435001

IUPAC3-(2-chloro-3-pyridinyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea
SMILESCC(c1cccs1)N(C)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C13H14ClN3OS/c1-9(11-6-4-8-19-11)17(2)13(18)16-10-5-3-7-15-12(10)14/h3-9H,1-2H3,(H,16,18)
InChIKeyACLATSAWUQPTNL-UHFFFAOYSA-N
MW295.80 g/mol
LogP4.02
Rot. Bonds3

About 3-(2-chloro-3-pyridinyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea

3-(2-chloro-3-pyridinyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea (PubChem CID 47435001) has the molecular formula C13H14ClN3OS and a molecular weight of 295.80 g/mol. Its IUPAC name is 3-(2-chloro-3-pyridinyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name3-(2-chloro-3-pyridinyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea
PubChem CID47435001
Molecular FormulaC13H14ClN3OS
Molecular Weight295.80 g/mol
Exact Mass295.05
IUPAC Name3-(2-chloro-3-pyridinyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea
SMILESCC(c1cccs1)N(C)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C13H14ClN3OS/c1-9(11-6-4-8-19-11)17(2)13(18)16-10-5-3-7-15-12(10)14/h3-9H,1-2H3,(H,16,18)
InChIKeyACLATSAWUQPTNL-UHFFFAOYSA-N
XLogP4.02
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chlorophenyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea
CID 47137208
3-(2-fluorophenyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea
CID 42930015
1-methyl-3-[2-(pyrimidin-2-ylamino)ethyl]-1-[(1R)-1-thiophen-2-ylethyl]urea
CID 94124053
3-(2-chloro-3-pyridinyl)-1,1-bis(2-methylpropyl)urea
CID 47435216
1-methyl-3-(6-methyl-2-pyridinyl)-1-[(1R)-1-thiophen-2-ylethyl]urea
CID 99820561
1-methyl-3-(6-methyl-2-pyridinyl)-1-[(1S)-1-thiophen-2-ylethyl]urea
CID 99820560
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9050750
2-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]thiophene-3-carboxylic acid
CID 63114407
1-methyl-3-(1-propan-2-ylpyrazol-3-yl)-1-(1-thiophen-2-ylethyl)urea
CID 136539460
1-methyl-3-[4-(pyrazol-1-ylmethyl)phenyl]-1-[(1R)-1-thiophen-2-ylethyl]urea
CID 95266017
2-bromo-N-(2-chloro-3-pyridinyl)propanamide
CID 107903037
methyl N-methyl-N-(1-thiophen-2-ylethyl)carbamate
CID 115575425

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-pyridinyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea?
The IUPAC name of 3-(2-chloro-3-pyridinyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea (CID 47435001) is 3-(2-chloro-3-pyridinyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea.
What is the SMILES notation for 3-(2-chloro-3-pyridinyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea?
The canonical SMILES for 3-(2-chloro-3-pyridinyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea is CC(c1cccs1)N(C)C(=O)Nc1cccnc1Cl.
What is the InChIKey of 3-(2-chloro-3-pyridinyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea?
The InChIKey is ACLATSAWUQPTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS/c1-9(11-6-4-8-19-11)17(2)13(18)16-10-5-3-7-15-12(10)14/h3-9H,1-2H3,(H,16,18).
What are the key properties of 3-(2-chloro-3-pyridinyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea?
3-(2-chloro-3-pyridinyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea has a molecular weight of 295.80 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-pyridinyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea is sourced from PubChem (CID 47435001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).