1-carbamothioyl-N,N-bis(2-methoxyethyl)cyclobutane-1-carboxamide

C12H22N2O3S — CID 80589022

IUPAC1-carbamothioyl-N,N-bis(2-methoxyethyl)cyclobutane-1-carboxamide
SMILESCOCCN(CCOC)C(=O)C1(C(N)=S)CCC1
InChIInChI=1S/C12H22N2O3S/c1-16-8-6-14(7-9-17-2)11(15)12(10(13)18)4-3-5-12/h3-9H2,1-2H3,(H2,13,18)
InChIKeyBNZGXHYBDIATIP-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.56
Rot. Bonds8

About 1-carbamothioyl-N,N-bis(2-methoxyethyl)cyclobutane-1-carboxamide

1-carbamothioyl-N,N-bis(2-methoxyethyl)cyclobutane-1-carboxamide (PubChem CID 80589022) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 1-carbamothioyl-N,N-bis(2-methoxyethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N,N-bis(2-methoxyethyl)cyclobutane-1-carboxamide
PubChem CID80589022
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name1-carbamothioyl-N,N-bis(2-methoxyethyl)cyclobutane-1-carboxamide
SMILESCOCCN(CCOC)C(=O)C1(C(N)=S)CCC1
InChIInChI=1S/C12H22N2O3S/c1-16-8-6-14(7-9-17-2)11(15)12(10(13)18)4-3-5-12/h3-9H2,1-2H3,(H2,13,18)
InChIKeyBNZGXHYBDIATIP-UHFFFAOYSA-N
XLogP0.56
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-carbamothioyl-N,N-bis(2-methoxyethyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N,N-bis(2-methoxyethyl)cyclobutane-1-carboxamide (CID 80589022) is 1-carbamothioyl-N,N-bis(2-methoxyethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N,N-bis(2-methoxyethyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N,N-bis(2-methoxyethyl)cyclobutane-1-carboxamide is COCCN(CCOC)C(=O)C1(C(N)=S)CCC1.
What is the InChIKey of 1-carbamothioyl-N,N-bis(2-methoxyethyl)cyclobutane-1-carboxamide?
The InChIKey is BNZGXHYBDIATIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-16-8-6-14(7-9-17-2)11(15)12(10(13)18)4-3-5-12/h3-9H2,1-2H3,(H2,13,18).
What are the key properties of 1-carbamothioyl-N,N-bis(2-methoxyethyl)cyclobutane-1-carboxamide?
1-carbamothioyl-N,N-bis(2-methoxyethyl)cyclobutane-1-carboxamide has a molecular weight of 274.39 g/mol, XLogP of 0.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N,N-bis(2-methoxyethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 80589022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).