1-(2-methylpropyl)-3-methylsulfonylthiourea

C6H14N2O2S2 — CID 142664902

IUPAC1-(2-methylpropyl)-3-methylsulfonylthiourea
SMILESCC(C)CNC(=S)NS(C)(=O)=O
InChIInChI=1S/C6H14N2O2S2/c1-5(2)4-7-6(11)8-12(3,9)10/h5H,4H2,1-3H3,(H2,7,8,11)
InChIKeyIOSPOYZKVLAVHA-UHFFFAOYSA-N
MW210.32 g/mol
LogP0.07
Rot. Bonds3

About 1-(2-methylpropyl)-3-methylsulfonylthiourea

1-(2-methylpropyl)-3-methylsulfonylthiourea (PubChem CID 142664902) has the molecular formula C6H14N2O2S2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3-methylsulfonylthiourea.

Molecular Properties

Compound Name1-(2-methylpropyl)-3-methylsulfonylthiourea
PubChem CID142664902
Molecular FormulaC6H14N2O2S2
Molecular Weight210.32 g/mol
Exact Mass210.05
IUPAC Name1-(2-methylpropyl)-3-methylsulfonylthiourea
SMILESCC(C)CNC(=S)NS(C)(=O)=O
InChIInChI=1S/C6H14N2O2S2/c1-5(2)4-7-6(11)8-12(3,9)10/h5H,4H2,1-3H3,(H2,7,8,11)
InChIKeyIOSPOYZKVLAVHA-UHFFFAOYSA-N
XLogP0.07
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-(2-methylpropyl)-3-methylsulfonylthiourea?
The IUPAC name of 1-(2-methylpropyl)-3-methylsulfonylthiourea (CID 142664902) is 1-(2-methylpropyl)-3-methylsulfonylthiourea.
What is the SMILES notation for 1-(2-methylpropyl)-3-methylsulfonylthiourea?
The canonical SMILES for 1-(2-methylpropyl)-3-methylsulfonylthiourea is CC(C)CNC(=S)NS(C)(=O)=O.
What is the InChIKey of 1-(2-methylpropyl)-3-methylsulfonylthiourea?
The InChIKey is IOSPOYZKVLAVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2S2/c1-5(2)4-7-6(11)8-12(3,9)10/h5H,4H2,1-3H3,(H2,7,8,11).
What are the key properties of 1-(2-methylpropyl)-3-methylsulfonylthiourea?
1-(2-methylpropyl)-3-methylsulfonylthiourea has a molecular weight of 210.32 g/mol, XLogP of 0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3-methylsulfonylthiourea is sourced from PubChem (CID 142664902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).