(4-methylsulfonyl-2-pyridinyl)thiourea

C7H9N3O2S2 — CID 134821944

IUPAC(4-methylsulfonyl-2-pyridinyl)thiourea
SMILESCS(=O)(=O)c1ccnc(NC(N)=S)c1
InChIInChI=1S/C7H9N3O2S2/c1-14(11,12)5-2-3-9-6(4-5)10-7(8)13/h2-4H,1H3,(H3,8,9,10,13)
InChIKeyUMWBYWPBPXCAJB-UHFFFAOYSA-N
MW231.30 g/mol
LogP0.14
Rot. Bonds2

About (4-methylsulfonyl-2-pyridinyl)thiourea

(4-methylsulfonyl-2-pyridinyl)thiourea (PubChem CID 134821944) has the molecular formula C7H9N3O2S2 and a molecular weight of 231.30 g/mol. Its IUPAC name is (4-methylsulfonyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name(4-methylsulfonyl-2-pyridinyl)thiourea
PubChem CID134821944
Molecular FormulaC7H9N3O2S2
Molecular Weight231.30 g/mol
Exact Mass231.01
IUPAC Name(4-methylsulfonyl-2-pyridinyl)thiourea
SMILESCS(=O)(=O)c1ccnc(NC(N)=S)c1
InChIInChI=1S/C7H9N3O2S2/c1-14(11,12)5-2-3-9-6(4-5)10-7(8)13/h2-4H,1H3,(H3,8,9,10,13)
InChIKeyUMWBYWPBPXCAJB-UHFFFAOYSA-N
XLogP0.14
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonyl-2-pyridinyl)thiourea?
The IUPAC name of (4-methylsulfonyl-2-pyridinyl)thiourea (CID 134821944) is (4-methylsulfonyl-2-pyridinyl)thiourea.
What is the SMILES notation for (4-methylsulfonyl-2-pyridinyl)thiourea?
The canonical SMILES for (4-methylsulfonyl-2-pyridinyl)thiourea is CS(=O)(=O)c1ccnc(NC(N)=S)c1.
What is the InChIKey of (4-methylsulfonyl-2-pyridinyl)thiourea?
The InChIKey is UMWBYWPBPXCAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2S2/c1-14(11,12)5-2-3-9-6(4-5)10-7(8)13/h2-4H,1H3,(H3,8,9,10,13).
What are the key properties of (4-methylsulfonyl-2-pyridinyl)thiourea?
(4-methylsulfonyl-2-pyridinyl)thiourea has a molecular weight of 231.30 g/mol, XLogP of 0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonyl-2-pyridinyl)thiourea is sourced from PubChem (CID 134821944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).