1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-ethylthiourea

C7H12N2O2S2 — CID 3847775

IUPAC1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-ethylthiourea
SMILESCCNC(=S)NC1=CCS(=O)(=O)C1
InChIInChI=1S/C7H12N2O2S2/c1-2-8-7(12)9-6-3-4-13(10,11)5-6/h3H,2,4-5H2,1H3,(H2,8,9,12)
InChIKeyYKIWIPVNQKSWGP-UHFFFAOYSA-N
MW220.32 g/mol
LogP-0.22
Rot. Bonds2

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

1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-ethylthiourea (PubChem CID 3847775) has the molecular formula C7H12N2O2S2 and a molecular weight of 220.32 g/mol. Its IUPAC name is 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-ethylthiourea.

Molecular Properties

Compound Name1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-ethylthiourea
PubChem CID3847775
Molecular FormulaC7H12N2O2S2
Molecular Weight220.32 g/mol
Exact Mass220.03
IUPAC Name1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-ethylthiourea
SMILESCCNC(=S)NC1=CCS(=O)(=O)C1
InChIInChI=1S/C7H12N2O2S2/c1-2-8-7(12)9-6-3-4-13(10,11)5-6/h3H,2,4-5H2,1H3,(H2,8,9,12)
InChIKeyYKIWIPVNQKSWGP-UHFFFAOYSA-N
XLogP-0.22
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 5-0.22
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-(Dimethylamino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea
CID 3728563
1-Butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea
CID 3756827
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-(2-methylpropyl)thiourea
CID 4204062
3-[(Aminothioxomethyl)amino]-2,5-dihydrothiophene-1,1-dione
CID 4219041
1-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-3-(1,1-dioxothiolan-3-yl)thiourea
CID 43827722
1-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-3-(3-methoxypropyl)thiourea
CID 43827739
1-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-3-prop-2-enylthiourea
CID 43827866
1-Tert-butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea
CID 43828059
1-(6-Aminohexyl)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea
CID 43828134
1,1-Dibutyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea
CID 43828291

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-ethylthiourea?
The IUPAC name of 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-ethylthiourea (CID 3847775) is 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-ethylthiourea.
What is the SMILES notation for 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-ethylthiourea?
The canonical SMILES for 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-ethylthiourea is CCNC(=S)NC1=CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-ethylthiourea?
The InChIKey is YKIWIPVNQKSWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2S2/c1-2-8-7(12)9-6-3-4-13(10,11)5-6/h3H,2,4-5H2,1H3,(H2,8,9,12).
What are the key properties of 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-ethylthiourea?
1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-ethylthiourea has a molecular weight of 220.32 g/mol, XLogP of -0.22, 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-ethylthiourea is sourced from PubChem (CID 3847775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).