1-ethyl-3-(2-methyl-2-methylsulfonylpropyl)thiourea

C8H18N2O2S2 — CID 115675097

IUPAC1-ethyl-3-(2-methyl-2-methylsulfonylpropyl)thiourea
SMILESCCNC(=S)NCC(C)(C)S(C)(=O)=O
InChIInChI=1S/C8H18N2O2S2/c1-5-9-7(13)10-6-8(2,3)14(4,11)12/h5-6H2,1-4H3,(H2,9,10,13)
InChIKeyKVCWCCCWJNRSHX-UHFFFAOYSA-N
MW238.38 g/mol
LogP0.29
Rot. Bonds4

About 1-ethyl-3-(2-methyl-2-methylsulfonylpropyl)thiourea

1-ethyl-3-(2-methyl-2-methylsulfonylpropyl)thiourea (PubChem CID 115675097) has the molecular formula C8H18N2O2S2 and a molecular weight of 238.38 g/mol. Its IUPAC name is 1-ethyl-3-(2-methyl-2-methylsulfonylpropyl)thiourea.

Molecular Properties

Compound Name1-ethyl-3-(2-methyl-2-methylsulfonylpropyl)thiourea
PubChem CID115675097
Molecular FormulaC8H18N2O2S2
Molecular Weight238.38 g/mol
Exact Mass238.08
IUPAC Name1-ethyl-3-(2-methyl-2-methylsulfonylpropyl)thiourea
SMILESCCNC(=S)NCC(C)(C)S(C)(=O)=O
InChIInChI=1S/C8H18N2O2S2/c1-5-9-7(13)10-6-8(2,3)14(4,11)12/h5-6H2,1-4H3,(H2,9,10,13)
InChIKeyKVCWCCCWJNRSHX-UHFFFAOYSA-N
XLogP0.29
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 50.29
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-(2-methyl-2-methylsulfonylpropyl)-3-propylthiourea
CID 115675105
1-(2,2-dimethylbutyl)-3-ethylthiourea
CID 103461015
1-ethyl-3-methylsulfonylthiourea
CID 5367360
N-ethyl-2-[(2-methyl-2-methylsulfonylpropyl)amino]propanamide
CID 79551761
1-(2-ethoxy-2-methylpropyl)-3-ethylthiourea
CID 114941584
2-hydrazinyl-N-(2-methyl-2-methylsulfonylpropyl)-2-oxoacetamide
CID 79557245
2-carbamothioyl-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide
CID 79550769
N-(2-methyl-2-methylsulfonylpropyl)-3-sulfanylpropanamide
CID 107032221
3-amino-2,2-dimethyl-N-(2-methyl-2-methylsulfonylpropyl)propanamide
CID 79563054
(2-methyl-2-methylsulfonylpropyl)hydrazine;hydrochloride
CID 75481320
2-cyano-2-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide
CID 114291661
2-ethyl-2-[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]butanoic acid
CID 79803525

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methyl-2-methylsulfonylpropyl)thiourea?
The IUPAC name of 1-ethyl-3-(2-methyl-2-methylsulfonylpropyl)thiourea (CID 115675097) is 1-ethyl-3-(2-methyl-2-methylsulfonylpropyl)thiourea.
What is the SMILES notation for 1-ethyl-3-(2-methyl-2-methylsulfonylpropyl)thiourea?
The canonical SMILES for 1-ethyl-3-(2-methyl-2-methylsulfonylpropyl)thiourea is CCNC(=S)NCC(C)(C)S(C)(=O)=O.
What is the InChIKey of 1-ethyl-3-(2-methyl-2-methylsulfonylpropyl)thiourea?
The InChIKey is KVCWCCCWJNRSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2S2/c1-5-9-7(13)10-6-8(2,3)14(4,11)12/h5-6H2,1-4H3,(H2,9,10,13).
What are the key properties of 1-ethyl-3-(2-methyl-2-methylsulfonylpropyl)thiourea?
1-ethyl-3-(2-methyl-2-methylsulfonylpropyl)thiourea has a molecular weight of 238.38 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methyl-2-methylsulfonylpropyl)thiourea is sourced from PubChem (CID 115675097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).