1-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea

C9H16N2O2S2 — CID 3756827

IUPAC1-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea
SMILESCCCCNC(=S)NC1=CCS(=O)(=O)C1
InChIInChI=1S/C9H16N2O2S2/c1-2-3-5-10-9(14)11-8-4-6-15(12,13)7-8/h4H,2-3,5-7H2,1H3,(H2,10,11,14)
InChIKeyYJICZHMMLYEBOK-UHFFFAOYSA-N
MW248.37 g/mol
LogP0.56
Rot. Bonds4

About 1-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea

1-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea (PubChem CID 3756827) has the molecular formula C9H16N2O2S2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea.

Molecular Properties

Compound Name1-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea
PubChem CID3756827
Molecular FormulaC9H16N2O2S2
Molecular Weight248.37 g/mol
Exact Mass248.07
IUPAC Name1-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea
SMILESCCCCNC(=S)NC1=CCS(=O)(=O)C1
InChIInChI=1S/C9H16N2O2S2/c1-2-3-5-10-9(14)11-8-4-6-15(12,13)7-8/h4H,2-3,5-7H2,1H3,(H2,10,11,14)
InChIKeyYJICZHMMLYEBOK-UHFFFAOYSA-N
XLogP0.56
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-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-Cyclohexyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-methylthiourea
CID 5102303
3-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea
CID 3316245
3-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylthiourea
CID 3654545
1-Butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea
CID 3760327
1-Butan-2-yl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea
CID 3845358
1-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-3-ethylthiourea
CID 3847775
1-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-3-(2-methylpropyl)thiourea
CID 4204062
N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)piperidine-1-carbothioamide
CID 4398788
1-Butan-2-yl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea
CID 4585033
1-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-3-[6-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)carbamothioylamino]hexyl]thiourea
CID 5101313
N-(1,1-dioxo-2,5-dihydrothiophen-3-yl)azepane-1-carbothioamide
CID 5101906
1-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-3-octadecylthiourea
CID 43827372

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea?
The IUPAC name of 1-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea (CID 3756827) is 1-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea.
What is the SMILES notation for 1-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea?
The canonical SMILES for 1-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea is CCCCNC(=S)NC1=CCS(=O)(=O)C1.
What is the InChIKey of 1-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea?
The InChIKey is YJICZHMMLYEBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S2/c1-2-3-5-10-9(14)11-8-4-6-15(12,13)7-8/h4H,2-3,5-7H2,1H3,(H2,10,11,14).
What are the key properties of 1-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea?
1-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea has a molecular weight of 248.37 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea is sourced from PubChem (CID 3756827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).