1-(2-methyl-2-methylsulfonylpropyl)-3-propylthiourea

C9H20N2O2S2 — CID 115675105

IUPAC1-(2-methyl-2-methylsulfonylpropyl)-3-propylthiourea
SMILESCCCNC(=S)NCC(C)(C)S(C)(=O)=O
InChIInChI=1S/C9H20N2O2S2/c1-5-6-10-8(14)11-7-9(2,3)15(4,12)13/h5-7H2,1-4H3,(H2,10,11,14)
InChIKeyPAAITZVTBVLEFL-UHFFFAOYSA-N
MW252.40 g/mol
LogP0.68
Rot. Bonds5

About 1-(2-methyl-2-methylsulfonylpropyl)-3-propylthiourea

1-(2-methyl-2-methylsulfonylpropyl)-3-propylthiourea (PubChem CID 115675105) has the molecular formula C9H20N2O2S2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 1-(2-methyl-2-methylsulfonylpropyl)-3-propylthiourea.

Molecular Properties

Compound Name1-(2-methyl-2-methylsulfonylpropyl)-3-propylthiourea
PubChem CID115675105
Molecular FormulaC9H20N2O2S2
Molecular Weight252.40 g/mol
Exact Mass252.10
IUPAC Name1-(2-methyl-2-methylsulfonylpropyl)-3-propylthiourea
SMILESCCCNC(=S)NCC(C)(C)S(C)(=O)=O
InChIInChI=1S/C9H20N2O2S2/c1-5-6-10-8(14)11-7-9(2,3)15(4,12)13/h5-7H2,1-4H3,(H2,10,11,14)
InChIKeyPAAITZVTBVLEFL-UHFFFAOYSA-N
XLogP0.68
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-(2-methyl-2-methylsulfonylpropyl)thiourea
CID 115675097
1-(2-hydroxyethyl)-3-propylthiourea
CID 2824653
2-(2-methyl-2-methylsulfonylpropyl)-1-propylguanidine;hydroiodide
CID 111696158
1-(3-methylpentan-3-yl)-3-propylthiourea
CID 106328407
1-propyl-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 17276889
1-butyl-3-(2-methyl-2-methylsulfanylpropyl)thiourea
CID 115662947
2-hydrazinyl-N-(2-methyl-2-methylsulfonylpropyl)-2-oxoacetamide
CID 79557245
2-methyl-4-[(2-methyl-2-methylsulfonylpropyl)amino]butan-2-ol
CID 79551403
N-methyl-3-(propylcarbamothioylamino)propanamide
CID 116508065
2-carbamothioyl-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide
CID 79550769
N-(2-methylpropyl)-2-(propylcarbamothioylamino)acetamide
CID 115598342
2-methyl-2-methylsulfonylpentane
CID 58153427

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2-methylsulfonylpropyl)-3-propylthiourea?
The IUPAC name of 1-(2-methyl-2-methylsulfonylpropyl)-3-propylthiourea (CID 115675105) is 1-(2-methyl-2-methylsulfonylpropyl)-3-propylthiourea.
What is the SMILES notation for 1-(2-methyl-2-methylsulfonylpropyl)-3-propylthiourea?
The canonical SMILES for 1-(2-methyl-2-methylsulfonylpropyl)-3-propylthiourea is CCCNC(=S)NCC(C)(C)S(C)(=O)=O.
What is the InChIKey of 1-(2-methyl-2-methylsulfonylpropyl)-3-propylthiourea?
The InChIKey is PAAITZVTBVLEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2S2/c1-5-6-10-8(14)11-7-9(2,3)15(4,12)13/h5-7H2,1-4H3,(H2,10,11,14).
What are the key properties of 1-(2-methyl-2-methylsulfonylpropyl)-3-propylthiourea?
1-(2-methyl-2-methylsulfonylpropyl)-3-propylthiourea has a molecular weight of 252.40 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2-methylsulfonylpropyl)-3-propylthiourea is sourced from PubChem (CID 115675105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).