[(6-chloro-3-pyridinyl)methylidene-methyl-oxo-λ6-sulfanyl]thiourea

C8H10ClN3OS2 — CID 91262164

IUPAC[(6-chloro-3-pyridinyl)methylidene-methyl-oxo-λ6-sulfanyl]thiourea
SMILESCS(=O)(=Cc1ccc(Cl)nc1)NC(N)=S
InChIInChI=1S/C8H10ClN3OS2/c1-15(13,12-8(10)14)5-6-2-3-7(9)11-4-6/h2-5H,1H3,(H3,10,12,13,14)
InChIKeyWZWBHIZOTZTJGH-UHFFFAOYSA-N
MW263.78 g/mol
LogP0.55
Rot. Bonds2

About [(6-chloro-3-pyridinyl)methylidene-methyl-oxo-λ6-sulfanyl]thiourea

[(6-chloro-3-pyridinyl)methylidene-methyl-oxo-λ6-sulfanyl]thiourea (PubChem CID 91262164) has the molecular formula C8H10ClN3OS2 and a molecular weight of 263.78 g/mol. Its IUPAC name is [(6-chloro-3-pyridinyl)methylidene-methyl-oxo-λ6-sulfanyl]thiourea.

Molecular Properties

Compound Name[(6-chloro-3-pyridinyl)methylidene-methyl-oxo-λ6-sulfanyl]thiourea
PubChem CID91262164
Molecular FormulaC8H10ClN3OS2
Molecular Weight263.78 g/mol
Exact Mass263.00
IUPAC Name[(6-chloro-3-pyridinyl)methylidene-methyl-oxo-λ6-sulfanyl]thiourea
SMILESCS(=O)(=Cc1ccc(Cl)nc1)NC(N)=S
InChIInChI=1S/C8H10ClN3OS2/c1-15(13,12-8(10)14)5-6-2-3-7(9)11-4-6/h2-5H,1H3,(H3,10,12,13,14)
InChIKeyWZWBHIZOTZTJGH-UHFFFAOYSA-N
XLogP0.55
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.78
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6-chloro-3-pyridinyl)methylidene-methyl-oxo-λ6-sulfanyl]thiourea?
The IUPAC name of [(6-chloro-3-pyridinyl)methylidene-methyl-oxo-λ6-sulfanyl]thiourea (CID 91262164) is [(6-chloro-3-pyridinyl)methylidene-methyl-oxo-λ6-sulfanyl]thiourea.
What is the SMILES notation for [(6-chloro-3-pyridinyl)methylidene-methyl-oxo-λ6-sulfanyl]thiourea?
The canonical SMILES for [(6-chloro-3-pyridinyl)methylidene-methyl-oxo-λ6-sulfanyl]thiourea is CS(=O)(=Cc1ccc(Cl)nc1)NC(N)=S.
What is the InChIKey of [(6-chloro-3-pyridinyl)methylidene-methyl-oxo-λ6-sulfanyl]thiourea?
The InChIKey is WZWBHIZOTZTJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3OS2/c1-15(13,12-8(10)14)5-6-2-3-7(9)11-4-6/h2-5H,1H3,(H3,10,12,13,14).
What are the key properties of [(6-chloro-3-pyridinyl)methylidene-methyl-oxo-λ6-sulfanyl]thiourea?
[(6-chloro-3-pyridinyl)methylidene-methyl-oxo-λ6-sulfanyl]thiourea has a molecular weight of 263.78 g/mol, XLogP of 0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-chloro-3-pyridinyl)methylidene-methyl-oxo-λ6-sulfanyl]thiourea is sourced from PubChem (CID 91262164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).