1-(1,1-dioxothiolan-3-yl)-1,3-bis(prop-2-enyl)thiourea

C11H18N2O2S2 — CID 2906039

IUPAC1-(1,1-dioxothiolan-3-yl)-1,3-bis(prop-2-enyl)thiourea
SMILESC=CCNC(=S)N(CC=C)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H18N2O2S2/c1-3-6-12-11(16)13(7-4-2)10-5-8-17(14,15)9-10/h3-4,10H,1-2,5-9H2,(H,12,16)
InChIKeyAXBQBYBLDDVGSJ-UHFFFAOYSA-N
MW274.41 g/mol
LogP0.72
Rot. Bonds5

About 1-(1,1-dioxothiolan-3-yl)-1,3-bis(prop-2-enyl)thiourea

1-(1,1-dioxothiolan-3-yl)-1,3-bis(prop-2-enyl)thiourea (PubChem CID 2906039) has the molecular formula C11H18N2O2S2 and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-1,3-bis(prop-2-enyl)thiourea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-1,3-bis(prop-2-enyl)thiourea
PubChem CID2906039
Molecular FormulaC11H18N2O2S2
Molecular Weight274.41 g/mol
Exact Mass274.08
IUPAC Name1-(1,1-dioxothiolan-3-yl)-1,3-bis(prop-2-enyl)thiourea
SMILESC=CCNC(=S)N(CC=C)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H18N2O2S2/c1-3-6-12-11(16)13(7-4-2)10-5-8-17(14,15)9-10/h3-4,10H,1-2,5-9H2,(H,12,16)
InChIKeyAXBQBYBLDDVGSJ-UHFFFAOYSA-N
XLogP0.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 50.72
H-Bond Donors ≤ 51
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

(3aS,6aR)-1-(prop-2-en-1-yl)tetrahydro-1H-thieno[3,4-d]imidazole-2(3H)-thione 5,5-dioxide
CID 6620795
3-{Methyl[(prop-2-enylamino)thioxomethyl]amino}thiolane-1,1-dione
CID 2905929
N-allyl-N'-(3-methyl-1,1-dioxidotetrahydrothien-3-yl)thiourea
CID 3617448
3-{Butyl[(prop-2-enylamino)thioxomethyl]amino}thiolane-1,1-dione
CID 3619233
3-{(Dimethylamino)[(prop-2-enylamino)thioxomethyl]amino}thiolane-1,1-dione
CID 3703266
1-allyl-2-mercapto-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazole 5,5-dioxide
CID 3785275
3-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-methyl-1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 1991671
3-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-methyl-1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 1991672
1-butyl-3-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 1994183
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]piperidine-1-carbothioamide
CID 2023411
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]piperidine-1-carbothioamide
CID 2023412
1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 2023459

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1,3-bis(prop-2-enyl)thiourea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1,3-bis(prop-2-enyl)thiourea (CID 2906039) is 1-(1,1-dioxothiolan-3-yl)-1,3-bis(prop-2-enyl)thiourea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-1,3-bis(prop-2-enyl)thiourea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-1,3-bis(prop-2-enyl)thiourea is C=CCNC(=S)N(CC=C)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-1,3-bis(prop-2-enyl)thiourea?
The InChIKey is AXBQBYBLDDVGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S2/c1-3-6-12-11(16)13(7-4-2)10-5-8-17(14,15)9-10/h3-4,10H,1-2,5-9H2,(H,12,16).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-1,3-bis(prop-2-enyl)thiourea?
1-(1,1-dioxothiolan-3-yl)-1,3-bis(prop-2-enyl)thiourea has a molecular weight of 274.41 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-1,3-bis(prop-2-enyl)thiourea is sourced from PubChem (CID 2906039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).