1-(2-hydroxyethyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea

C8H16N2O3S2 — CID 3352622

IUPAC1-(2-hydroxyethyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
SMILESCC1(NC(=S)NCCO)CCS(=O)(=O)C1
InChIInChI=1S/C8H16N2O3S2/c1-8(2-5-15(12,13)6-8)10-7(14)9-3-4-11/h11H,2-6H2,1H3,(H2,9,10,14)
InChIKeySACVKLIHOSVAEB-UHFFFAOYSA-N
MW252.36 g/mol
LogP-0.98
Rot. Bonds3

About 1-(2-hydroxyethyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea

1-(2-hydroxyethyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea (PubChem CID 3352622) has the molecular formula C8H16N2O3S2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
PubChem CID3352622
Molecular FormulaC8H16N2O3S2
Molecular Weight252.36 g/mol
Exact Mass252.06
IUPAC Name1-(2-hydroxyethyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
SMILESCC1(NC(=S)NCCO)CCS(=O)(=O)C1
InChIInChI=1S/C8H16N2O3S2/c1-8(2-5-15(12,13)6-8)10-7(14)9-3-4-11/h11H,2-6H2,1H3,(H2,9,10,14)
InChIKeySACVKLIHOSVAEB-UHFFFAOYSA-N
XLogP-0.98
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
The IUPAC name of 1-(2-hydroxyethyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea (CID 3352622) is 1-(2-hydroxyethyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
The canonical SMILES for 1-(2-hydroxyethyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea is CC1(NC(=S)NCCO)CCS(=O)(=O)C1.
What is the InChIKey of 1-(2-hydroxyethyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
The InChIKey is SACVKLIHOSVAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3S2/c1-8(2-5-15(12,13)6-8)10-7(14)9-3-4-11/h11H,2-6H2,1H3,(H2,9,10,14).
What are the key properties of 1-(2-hydroxyethyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
1-(2-hydroxyethyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea has a molecular weight of 252.36 g/mol, XLogP of -0.98, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea is sourced from PubChem (CID 3352622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).