1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propan-2-ylthiourea

C9H18N2O2S2 — CID 3958868

IUPAC1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C9H18N2O2S2/c1-7(2)10-8(14)11-9(3)4-5-15(12,13)6-9/h7H,4-6H2,1-3H3,(H2,10,11,14)
InChIKeyQLIRUCINFZPASQ-UHFFFAOYSA-N
MW250.39 g/mol
LogP0.44
Rot. Bonds2

About 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propan-2-ylthiourea

1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propan-2-ylthiourea (PubChem CID 3958868) has the molecular formula C9H18N2O2S2 and a molecular weight of 250.39 g/mol. Its IUPAC name is 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propan-2-ylthiourea
PubChem CID3958868
Molecular FormulaC9H18N2O2S2
Molecular Weight250.39 g/mol
Exact Mass250.08
IUPAC Name1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C9H18N2O2S2/c1-7(2)10-8(14)11-9(3)4-5-15(12,13)6-9/h7H,4-6H2,1-3H3,(H2,10,11,14)
InChIKeyQLIRUCINFZPASQ-UHFFFAOYSA-N
XLogP0.44
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-methyl-1,1-dioxothiolan-3-yl)-3-propan-2-ylthiourea?
The IUPAC name of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propan-2-ylthiourea (CID 3958868) is 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propan-2-ylthiourea.
What is the SMILES notation for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propan-2-ylthiourea?
The canonical SMILES for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propan-2-ylthiourea is CC(C)NC(=S)NC1(C)CCS(=O)(=O)C1.
What is the InChIKey of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propan-2-ylthiourea?
The InChIKey is QLIRUCINFZPASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S2/c1-7(2)10-8(14)11-9(3)4-5-15(12,13)6-9/h7H,4-6H2,1-3H3,(H2,10,11,14).
What are the key properties of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propan-2-ylthiourea?
1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propan-2-ylthiourea has a molecular weight of 250.39 g/mol, XLogP of 0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-propan-2-ylthiourea is sourced from PubChem (CID 3958868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).