1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-propan-2-ylthiourea

C8H14N2O2S2 — CID 43828504

IUPAC1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NC1=CCS(=O)(=O)C1
InChIInChI=1S/C8H14N2O2S2/c1-6(2)9-8(13)10-7-3-4-14(11,12)5-7/h3,6H,4-5H2,1-2H3,(H2,9,10,13)
InChIKeyZWAJWZIHBJRSBK-UHFFFAOYSA-N
MW234.35 g/mol
LogP0.17
Rot. Bonds2

About 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-propan-2-ylthiourea

1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-propan-2-ylthiourea (PubChem CID 43828504) has the molecular formula C8H14N2O2S2 and a molecular weight of 234.35 g/mol. Its IUPAC name is 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-propan-2-ylthiourea
PubChem CID43828504
Molecular FormulaC8H14N2O2S2
Molecular Weight234.35 g/mol
Exact Mass234.05
IUPAC Name1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NC1=CCS(=O)(=O)C1
InChIInChI=1S/C8H14N2O2S2/c1-6(2)9-8(13)10-7-3-4-14(11,12)5-7/h3,6H,4-5H2,1-2H3,(H2,9,10,13)
InChIKeyZWAJWZIHBJRSBK-UHFFFAOYSA-N
XLogP0.17
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 50.17
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-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)thiourea
CID 3756827
1-Butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea
CID 3760327
1,3-Bis(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea
CID 3766526
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
3-[(Aminothioxomethyl)amino]-2,5-dihydrothiophene-1,1-dione
CID 4219041
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-(1,1-dioxothiolan-3-yl)thiourea
CID 43827722

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-propan-2-ylthiourea?
The IUPAC name of 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-propan-2-ylthiourea (CID 43828504) is 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-propan-2-ylthiourea.
What is the SMILES notation for 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-propan-2-ylthiourea?
The canonical SMILES for 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-propan-2-ylthiourea is CC(C)NC(=S)NC1=CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-propan-2-ylthiourea?
The InChIKey is ZWAJWZIHBJRSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2S2/c1-6(2)9-8(13)10-7-3-4-14(11,12)5-7/h3,6H,4-5H2,1-2H3,(H2,9,10,13).
What are the key properties of 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-propan-2-ylthiourea?
1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-propan-2-ylthiourea has a molecular weight of 234.35 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-propan-2-ylthiourea is sourced from PubChem (CID 43828504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).