1-(3-methoxy-2,2-dimethylcyclobutyl)-3-(2-methoxyethyl)thiourea

C11H22N2O2S — CID 103742072

IUPAC1-(3-methoxy-2,2-dimethylcyclobutyl)-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NC1CC(OC)C1(C)C
InChIInChI=1S/C11H22N2O2S/c1-11(2)8(7-9(11)15-4)13-10(16)12-5-6-14-3/h8-9H,5-7H2,1-4H3,(H2,12,13,16)
InChIKeyNEJKOLNHHBUSBC-UHFFFAOYSA-N
MW246.38 g/mol
LogP0.91
Rot. Bonds5

About 1-(3-methoxy-2,2-dimethylcyclobutyl)-3-(2-methoxyethyl)thiourea

1-(3-methoxy-2,2-dimethylcyclobutyl)-3-(2-methoxyethyl)thiourea (PubChem CID 103742072) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 1-(3-methoxy-2,2-dimethylcyclobutyl)-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-(3-methoxy-2,2-dimethylcyclobutyl)-3-(2-methoxyethyl)thiourea
PubChem CID103742072
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name1-(3-methoxy-2,2-dimethylcyclobutyl)-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NC1CC(OC)C1(C)C
InChIInChI=1S/C11H22N2O2S/c1-11(2)8(7-9(11)15-4)13-10(16)12-5-6-14-3/h8-9H,5-7H2,1-4H3,(H2,12,13,16)
InChIKeyNEJKOLNHHBUSBC-UHFFFAOYSA-N
XLogP0.91
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 50.91
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-(3-methoxy-2,2-dimethylcyclobutyl)-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-(3-methoxy-2,2-dimethylcyclobutyl)-3-(2-methoxyethyl)thiourea (CID 103742072) is 1-(3-methoxy-2,2-dimethylcyclobutyl)-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-(3-methoxy-2,2-dimethylcyclobutyl)-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-(3-methoxy-2,2-dimethylcyclobutyl)-3-(2-methoxyethyl)thiourea is COCCNC(=S)NC1CC(OC)C1(C)C.
What is the InChIKey of 1-(3-methoxy-2,2-dimethylcyclobutyl)-3-(2-methoxyethyl)thiourea?
The InChIKey is NEJKOLNHHBUSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-11(2)8(7-9(11)15-4)13-10(16)12-5-6-14-3/h8-9H,5-7H2,1-4H3,(H2,12,13,16).
What are the key properties of 1-(3-methoxy-2,2-dimethylcyclobutyl)-3-(2-methoxyethyl)thiourea?
1-(3-methoxy-2,2-dimethylcyclobutyl)-3-(2-methoxyethyl)thiourea has a molecular weight of 246.38 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-2,2-dimethylcyclobutyl)-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 103742072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).