1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-prop-2-enylthiourea

C8H12N2O2S2 — CID 3640731

IUPAC1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C8H12N2O2S2/c1-2-4-9-8(13)10-7-3-5-14(11,12)6-7/h2-3,5,7H,1,4,6H2,(H2,9,10,13)
InChIKeyCSWBSPZVRXSYCG-UHFFFAOYSA-N
MW232.33 g/mol
LogP-0.05
Rot. Bonds3

About 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-prop-2-enylthiourea

1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-prop-2-enylthiourea (PubChem CID 3640731) has the molecular formula C8H12N2O2S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-prop-2-enylthiourea
PubChem CID3640731
Molecular FormulaC8H12N2O2S2
Molecular Weight232.33 g/mol
Exact Mass232.03
IUPAC Name1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C8H12N2O2S2/c1-2-4-9-8(13)10-7-3-5-14(11,12)6-7/h2-3,5,7H,1,4,6H2,(H2,9,10,13)
InChIKeyCSWBSPZVRXSYCG-UHFFFAOYSA-N
XLogP-0.05
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea
CID 2000352
O-ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate
CID 43827766
O-[2-[bis[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioyloxy]ethyl]amino]ethyl] N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate
CID 102566838
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-methoxyphenyl)thiourea
CID 3810935
1-anilino-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea
CID 102566877
N-(3-methylbut-2-enyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 103605385
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-propylurea
CID 102551532
1-butyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea
CID 43828062
1-(2-adamantyl)-3-prop-2-enylthiourea
CID 9217970
2-[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoyl]pyrrol-1-yl]acetic acid
CID 79331133
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)pyrrolidine-1-carboxamide
CID 115583168
1-amino-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)cyclobutane-1-carboxamide
CID 81168828

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-prop-2-enylthiourea?
The IUPAC name of 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-prop-2-enylthiourea (CID 3640731) is 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-prop-2-enylthiourea is C=CCNC(=S)NC1C=CS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-prop-2-enylthiourea?
The InChIKey is CSWBSPZVRXSYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S2/c1-2-4-9-8(13)10-7-3-5-14(11,12)6-7/h2-3,5,7H,1,4,6H2,(H2,9,10,13).
What are the key properties of 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-prop-2-enylthiourea?
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-prop-2-enylthiourea has a molecular weight of 232.33 g/mol, XLogP of -0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-prop-2-enylthiourea is sourced from PubChem (CID 3640731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).