3-[(6-chloro-2-pyridinyl)methylsulfanyl]-1,1-dimethylurea

C9H12ClN3OS — CID 76852568

IUPAC3-[(6-chloro-2-pyridinyl)methylsulfanyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NSCc1cccc(Cl)n1
InChIInChI=1S/C9H12ClN3OS/c1-13(2)9(14)12-15-6-7-4-3-5-8(10)11-7/h3-5H,6H2,1-2H3,(H,12,14)
InChIKeyZGLHHWWQDBNOJL-UHFFFAOYSA-N
MW245.74 g/mol
LogP2.15
Rot. Bonds3

About 3-[(6-chloro-2-pyridinyl)methylsulfanyl]-1,1-dimethylurea

3-[(6-chloro-2-pyridinyl)methylsulfanyl]-1,1-dimethylurea (PubChem CID 76852568) has the molecular formula C9H12ClN3OS and a molecular weight of 245.74 g/mol. Its IUPAC name is 3-[(6-chloro-2-pyridinyl)methylsulfanyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(6-chloro-2-pyridinyl)methylsulfanyl]-1,1-dimethylurea
PubChem CID76852568
Molecular FormulaC9H12ClN3OS
Molecular Weight245.74 g/mol
Exact Mass245.04
IUPAC Name3-[(6-chloro-2-pyridinyl)methylsulfanyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NSCc1cccc(Cl)n1
InChIInChI=1S/C9H12ClN3OS/c1-13(2)9(14)12-15-6-7-4-3-5-8(10)11-7/h3-5H,6H2,1-2H3,(H,12,14)
InChIKeyZGLHHWWQDBNOJL-UHFFFAOYSA-N
XLogP2.15
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.74
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-2-pyridinyl)methylsulfanyl]-1,1-dimethylurea?
The IUPAC name of 3-[(6-chloro-2-pyridinyl)methylsulfanyl]-1,1-dimethylurea (CID 76852568) is 3-[(6-chloro-2-pyridinyl)methylsulfanyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(6-chloro-2-pyridinyl)methylsulfanyl]-1,1-dimethylurea?
The canonical SMILES for 3-[(6-chloro-2-pyridinyl)methylsulfanyl]-1,1-dimethylurea is CN(C)C(=O)NSCc1cccc(Cl)n1.
What is the InChIKey of 3-[(6-chloro-2-pyridinyl)methylsulfanyl]-1,1-dimethylurea?
The InChIKey is ZGLHHWWQDBNOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3OS/c1-13(2)9(14)12-15-6-7-4-3-5-8(10)11-7/h3-5H,6H2,1-2H3,(H,12,14).
What are the key properties of 3-[(6-chloro-2-pyridinyl)methylsulfanyl]-1,1-dimethylurea?
3-[(6-chloro-2-pyridinyl)methylsulfanyl]-1,1-dimethylurea has a molecular weight of 245.74 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-2-pyridinyl)methylsulfanyl]-1,1-dimethylurea is sourced from PubChem (CID 76852568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).