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

C8H16N2O2S2 — CID 3366776

IUPAC1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NC1CCS(=O)(=O)C1
InChIInChI=1S/C8H16N2O2S2/c1-6(2)9-8(13)10-7-3-4-14(11,12)5-7/h6-7H,3-5H2,1-2H3,(H2,9,10,13)
InChIKeyAPVCAUZPQWBLGL-UHFFFAOYSA-N
MW236.36 g/mol
LogP0.05
Rot. Bonds2

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

1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylthiourea (PubChem CID 3366776) has the molecular formula C8H16N2O2S2 and a molecular weight of 236.36 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylthiourea
PubChem CID3366776
Molecular FormulaC8H16N2O2S2
Molecular Weight236.36 g/mol
Exact Mass236.07
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NC1CCS(=O)(=O)C1
InChIInChI=1S/C8H16N2O2S2/c1-6(2)9-8(13)10-7-3-4-14(11,12)5-7/h6-7H,3-5H2,1-2H3,(H2,9,10,13)
InChIKeyAPVCAUZPQWBLGL-UHFFFAOYSA-N
XLogP0.05
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 50.05
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-(1,1-dioxothiolan-3-yl)-3-propan-2-ylthiourea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylthiourea (CID 3366776) is 1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylthiourea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylthiourea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylthiourea is CC(C)NC(=S)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylthiourea?
The InChIKey is APVCAUZPQWBLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2S2/c1-6(2)9-8(13)10-7-3-4-14(11,12)5-7/h6-7H,3-5H2,1-2H3,(H2,9,10,13).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylthiourea?
1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylthiourea has a molecular weight of 236.36 g/mol, XLogP of 0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-propan-2-ylthiourea is sourced from PubChem (CID 3366776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).