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

C13H24N2O2S2 — CID 16564399

IUPAC1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylcyclohexyl)thiourea
SMILESCC1CCCCC1NC(=S)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H24N2O2S2/c1-10-5-3-4-6-12(10)14-13(18)15(2)11-7-8-19(16,17)9-11/h10-12H,3-9H2,1-2H3,(H,14,18)
InChIKeyOMPROGPBYOHJQA-UHFFFAOYSA-N
MW304.48 g/mol
LogP1.56
Rot. Bonds2

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

1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylcyclohexyl)thiourea (PubChem CID 16564399) has the molecular formula C13H24N2O2S2 and a molecular weight of 304.48 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylcyclohexyl)thiourea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylcyclohexyl)thiourea
PubChem CID16564399
Molecular FormulaC13H24N2O2S2
Molecular Weight304.48 g/mol
Exact Mass304.13
IUPAC Name1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylcyclohexyl)thiourea
SMILESCC1CCCCC1NC(=S)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H24N2O2S2/c1-10-5-3-4-6-12(10)14-13(18)15(2)11-7-8-19(16,17)9-11/h10-12H,3-9H2,1-2H3,(H,14,18)
InChIKeyOMPROGPBYOHJQA-UHFFFAOYSA-N
XLogP1.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 51.56
H-Bond Donors ≤ 51
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)-1-methyl-3-(2-methylcyclohexyl)thiourea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylcyclohexyl)thiourea (CID 16564399) is 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylcyclohexyl)thiourea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylcyclohexyl)thiourea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylcyclohexyl)thiourea is CC1CCCCC1NC(=S)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylcyclohexyl)thiourea?
The InChIKey is OMPROGPBYOHJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S2/c1-10-5-3-4-6-12(10)14-13(18)15(2)11-7-8-19(16,17)9-11/h10-12H,3-9H2,1-2H3,(H,14,18).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylcyclohexyl)thiourea?
1-(1,1-dioxothiolan-3-yl)-1-methyl-3-(2-methylcyclohexyl)thiourea has a molecular weight of 304.48 g/mol, XLogP of 1.56, 2 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-(2-methylcyclohexyl)thiourea is sourced from PubChem (CID 16564399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).