1-butyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea

C10H20N2O2S2 — CID 3703162

IUPAC1-butyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
SMILESCCCCNC(=S)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C10H20N2O2S2/c1-3-4-6-11-9(15)12-10(2)5-7-16(13,14)8-10/h3-8H2,1-2H3,(H2,11,12,15)
InChIKeyOZTAHKUUMXWMAE-UHFFFAOYSA-N
MW264.42 g/mol
LogP0.83
Rot. Bonds4

About 1-butyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea

1-butyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea (PubChem CID 3703162) has the molecular formula C10H20N2O2S2 and a molecular weight of 264.42 g/mol. Its IUPAC name is 1-butyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea.

Molecular Properties

Compound Name1-butyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
PubChem CID3703162
Molecular FormulaC10H20N2O2S2
Molecular Weight264.42 g/mol
Exact Mass264.10
IUPAC Name1-butyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
SMILESCCCCNC(=S)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C10H20N2O2S2/c1-3-4-6-11-9(15)12-10(2)5-7-16(13,14)8-10/h3-8H2,1-2H3,(H2,11,12,15)
InChIKeyOZTAHKUUMXWMAE-UHFFFAOYSA-N
XLogP0.83
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.42
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
The IUPAC name of 1-butyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea (CID 3703162) is 1-butyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea.
What is the SMILES notation for 1-butyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
The canonical SMILES for 1-butyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea is CCCCNC(=S)NC1(C)CCS(=O)(=O)C1.
What is the InChIKey of 1-butyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
The InChIKey is OZTAHKUUMXWMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2S2/c1-3-4-6-11-9(15)12-10(2)5-7-16(13,14)8-10/h3-8H2,1-2H3,(H2,11,12,15).
What are the key properties of 1-butyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
1-butyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea has a molecular weight of 264.42 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea is sourced from PubChem (CID 3703162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).