1-[[1-(dimethylamino)cyclobutyl]methyl]-3-(3-ethoxypropyl)thiourea

C13H27N3OS — CID 105413204

IUPAC1-[[1-(dimethylamino)cyclobutyl]methyl]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)NCC1(N(C)C)CCC1
InChIInChI=1S/C13H27N3OS/c1-4-17-10-6-9-14-12(18)15-11-13(16(2)3)7-5-8-13/h4-11H2,1-3H3,(H2,14,15,18)
InChIKeyKYTBVTUPCXWUQM-UHFFFAOYSA-N
MW273.45 g/mol
LogP1.36
Rot. Bonds8

About 1-[[1-(dimethylamino)cyclobutyl]methyl]-3-(3-ethoxypropyl)thiourea

1-[[1-(dimethylamino)cyclobutyl]methyl]-3-(3-ethoxypropyl)thiourea (PubChem CID 105413204) has the molecular formula C13H27N3OS and a molecular weight of 273.45 g/mol. Its IUPAC name is 1-[[1-(dimethylamino)cyclobutyl]methyl]-3-(3-ethoxypropyl)thiourea.

Molecular Properties

Compound Name1-[[1-(dimethylamino)cyclobutyl]methyl]-3-(3-ethoxypropyl)thiourea
PubChem CID105413204
Molecular FormulaC13H27N3OS
Molecular Weight273.45 g/mol
Exact Mass273.19
IUPAC Name1-[[1-(dimethylamino)cyclobutyl]methyl]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)NCC1(N(C)C)CCC1
InChIInChI=1S/C13H27N3OS/c1-4-17-10-6-9-14-12(18)15-11-13(16(2)3)7-5-8-13/h4-11H2,1-3H3,(H2,14,15,18)
InChIKeyKYTBVTUPCXWUQM-UHFFFAOYSA-N
XLogP1.36
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.45
LogP ≤ 51.36
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-[[1-(dimethylamino)cyclobutyl]methyl]-3-(3-ethoxypropyl)thiourea?
The IUPAC name of 1-[[1-(dimethylamino)cyclobutyl]methyl]-3-(3-ethoxypropyl)thiourea (CID 105413204) is 1-[[1-(dimethylamino)cyclobutyl]methyl]-3-(3-ethoxypropyl)thiourea.
What is the SMILES notation for 1-[[1-(dimethylamino)cyclobutyl]methyl]-3-(3-ethoxypropyl)thiourea?
The canonical SMILES for 1-[[1-(dimethylamino)cyclobutyl]methyl]-3-(3-ethoxypropyl)thiourea is CCOCCCNC(=S)NCC1(N(C)C)CCC1.
What is the InChIKey of 1-[[1-(dimethylamino)cyclobutyl]methyl]-3-(3-ethoxypropyl)thiourea?
The InChIKey is KYTBVTUPCXWUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3OS/c1-4-17-10-6-9-14-12(18)15-11-13(16(2)3)7-5-8-13/h4-11H2,1-3H3,(H2,14,15,18).
What are the key properties of 1-[[1-(dimethylamino)cyclobutyl]methyl]-3-(3-ethoxypropyl)thiourea?
1-[[1-(dimethylamino)cyclobutyl]methyl]-3-(3-ethoxypropyl)thiourea has a molecular weight of 273.45 g/mol, XLogP of 1.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(dimethylamino)cyclobutyl]methyl]-3-(3-ethoxypropyl)thiourea is sourced from PubChem (CID 105413204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).