1-ethyl-3-(4-methylsulfinylbutan-2-yl)thiourea

C8H18N2OS2 — CID 116510263

IUPAC1-ethyl-3-(4-methylsulfinylbutan-2-yl)thiourea
SMILESCCNC(=S)NC(C)CCS(C)=O
InChIInChI=1S/C8H18N2OS2/c1-4-9-8(12)10-7(2)5-6-13(3)11/h7H,4-6H2,1-3H3,(H2,9,10,12)
InChIKeyYUPOAGQUMDBCLC-UHFFFAOYSA-N
MW222.38 g/mol
LogP0.63
Rot. Bonds5

About 1-ethyl-3-(4-methylsulfinylbutan-2-yl)thiourea

1-ethyl-3-(4-methylsulfinylbutan-2-yl)thiourea (PubChem CID 116510263) has the molecular formula C8H18N2OS2 and a molecular weight of 222.38 g/mol. Its IUPAC name is 1-ethyl-3-(4-methylsulfinylbutan-2-yl)thiourea.

Molecular Properties

Compound Name1-ethyl-3-(4-methylsulfinylbutan-2-yl)thiourea
PubChem CID116510263
Molecular FormulaC8H18N2OS2
Molecular Weight222.38 g/mol
Exact Mass222.09
IUPAC Name1-ethyl-3-(4-methylsulfinylbutan-2-yl)thiourea
SMILESCCNC(=S)NC(C)CCS(C)=O
InChIInChI=1S/C8H18N2OS2/c1-4-9-8(12)10-7(2)5-6-13(3)11/h7H,4-6H2,1-3H3,(H2,9,10,12)
InChIKeyYUPOAGQUMDBCLC-UHFFFAOYSA-N
XLogP0.63
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.38
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-ethyl-3-(4-methylsulfinylbutan-2-yl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-methoxyethyl)-3-(4-methylsulfinylbutan-2-yl)thiourea
CID 116510261
1-butan-2-yl-3-ethylthiourea
CID 19652064
2-chloro-N-(4-methylsulfinylbutan-2-yl)acetamide
CID 115879988
1-ethyl-3-(4-methylsulfanylbutan-2-yl)thiourea
CID 115635668
1-(3-methylsulfinylpropyl)-3-propan-2-ylthiourea
CID 116510209
N-(4-methylsulfinylbutan-2-yl)-3-sulfanylpropanamide
CID 107035623
4-methylsulfinyl-N-propylbutan-2-amine
CID 64657042
2,2,3,3,3-pentafluoro-N-(4-methylsulfinylbutan-2-yl)propanamide
CID 114038253
1-(3-ethoxypropyl)-3-(1-methylsulfinylpropan-2-yl)thiourea
CID 116510199
2-methyl-2-(4-methylsulfinylbutan-2-ylcarbamoylamino)pentanoic acid
CID 113493661
N-(4-methylsulfinylbutan-2-yl)methanesulfonamide
CID 115669267
4-methyl-5-(4-methylsulfinylbutan-2-ylcarbamoylamino)pentanoic acid
CID 113493644

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-methylsulfinylbutan-2-yl)thiourea?
The IUPAC name of 1-ethyl-3-(4-methylsulfinylbutan-2-yl)thiourea (CID 116510263) is 1-ethyl-3-(4-methylsulfinylbutan-2-yl)thiourea.
What is the SMILES notation for 1-ethyl-3-(4-methylsulfinylbutan-2-yl)thiourea?
The canonical SMILES for 1-ethyl-3-(4-methylsulfinylbutan-2-yl)thiourea is CCNC(=S)NC(C)CCS(C)=O.
What is the InChIKey of 1-ethyl-3-(4-methylsulfinylbutan-2-yl)thiourea?
The InChIKey is YUPOAGQUMDBCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2OS2/c1-4-9-8(12)10-7(2)5-6-13(3)11/h7H,4-6H2,1-3H3,(H2,9,10,12).
What are the key properties of 1-ethyl-3-(4-methylsulfinylbutan-2-yl)thiourea?
1-ethyl-3-(4-methylsulfinylbutan-2-yl)thiourea has a molecular weight of 222.38 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-methylsulfinylbutan-2-yl)thiourea is sourced from PubChem (CID 116510263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).