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

C13H24N2O2S2 — CID 2906425

IUPAC1-cyclohexyl-1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
SMILESCN(C(=S)NC1(C)CCS(=O)(=O)C1)C1CCCCC1
InChIInChI=1S/C13H24N2O2S2/c1-13(8-9-19(16,17)10-13)14-12(18)15(2)11-6-4-3-5-7-11/h11H,3-10H2,1-2H3,(H,14,18)
InChIKeyBXLVUFYCYVBTOM-UHFFFAOYSA-N
MW304.48 g/mol
LogP1.70
Rot. Bonds2

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

1-cyclohexyl-1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea (PubChem CID 2906425) has the molecular formula C13H24N2O2S2 and a molecular weight of 304.48 g/mol. Its IUPAC name is 1-cyclohexyl-1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
PubChem CID2906425
Molecular FormulaC13H24N2O2S2
Molecular Weight304.48 g/mol
Exact Mass304.13
IUPAC Name1-cyclohexyl-1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
SMILESCN(C(=S)NC1(C)CCS(=O)(=O)C1)C1CCCCC1
InChIInChI=1S/C13H24N2O2S2/c1-13(8-9-19(16,17)10-13)14-12(18)15(2)11-6-4-3-5-7-11/h11H,3-10H2,1-2H3,(H,14,18)
InChIKeyBXLVUFYCYVBTOM-UHFFFAOYSA-N
XLogP1.70
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 ≤ 51.70
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-cyclohexyl-1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
The IUPAC name of 1-cyclohexyl-1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea (CID 2906425) is 1-cyclohexyl-1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea.
What is the SMILES notation for 1-cyclohexyl-1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
The canonical SMILES for 1-cyclohexyl-1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea is CN(C(=S)NC1(C)CCS(=O)(=O)C1)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
The InChIKey is BXLVUFYCYVBTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S2/c1-13(8-9-19(16,17)10-13)14-12(18)15(2)11-6-4-3-5-7-11/h11H,3-10H2,1-2H3,(H,14,18).
What are the key properties of 1-cyclohexyl-1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
1-cyclohexyl-1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea has a molecular weight of 304.48 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-1-methyl-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea is sourced from PubChem (CID 2906425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).