1-(1,1-dioxothiolan-3-yl)-1-methyl-3-prop-2-enylthiourea

C9H16N2O2S2 — CID 2905929

IUPAC1-(1,1-dioxothiolan-3-yl)-1-methyl-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16N2O2S2/c1-3-5-10-9(14)11(2)8-4-6-15(12,13)7-8/h3,8H,1,4-7H2,2H3,(H,10,14)
InChIKeyNRJUZULTTFIXOW-UHFFFAOYSA-N
MW248.37 g/mol
LogP0.17
Rot. Bonds3

About 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-prop-2-enylthiourea

1-(1,1-dioxothiolan-3-yl)-1-methyl-3-prop-2-enylthiourea (PubChem CID 2905929) has the molecular formula C9H16N2O2S2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-1-methyl-3-prop-2-enylthiourea
PubChem CID2905929
Molecular FormulaC9H16N2O2S2
Molecular Weight248.37 g/mol
Exact Mass248.07
IUPAC Name1-(1,1-dioxothiolan-3-yl)-1-methyl-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16N2O2S2/c1-3-5-10-9(14)11(2)8-4-6-15(12,13)7-8/h3,8H,1,4-7H2,2H3,(H,10,14)
InChIKeyNRJUZULTTFIXOW-UHFFFAOYSA-N
XLogP0.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 50.17
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

3-{[(Dimethylamino)thioxomethyl]amino}thiolane-1,1-dione
CID 2831206
N,N'-diallyl-N-(1,1-dioxidotetrahydro-3-thienyl)thiourea
CID 2906039
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
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
1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 2023459
1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 2023460
3-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea
CID 3316245
1-(1,1-Dioxothiolan-3-yl)-3-propan-2-ylthiourea
CID 3366776

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-prop-2-enylthiourea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-prop-2-enylthiourea (CID 2905929) is 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-prop-2-enylthiourea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-prop-2-enylthiourea is C=CCNC(=S)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-prop-2-enylthiourea?
The InChIKey is NRJUZULTTFIXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S2/c1-3-5-10-9(14)11(2)8-4-6-15(12,13)7-8/h3,8H,1,4-7H2,2H3,(H,10,14).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-prop-2-enylthiourea?
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-prop-2-enylthiourea has a molecular weight of 248.37 g/mol, XLogP of 0.17, 3 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-methyl-3-prop-2-enylthiourea is sourced from PubChem (CID 2905929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).