1-carbamothioyl-N,N-bis(2-methoxyethyl)-3-methylcyclobutane-1-carboxamide

C13H24N2O3S — CID 80588931

IUPAC1-carbamothioyl-N,N-bis(2-methoxyethyl)-3-methylcyclobutane-1-carboxamide
SMILESCOCCN(CCOC)C(=O)C1(C(N)=S)CC(C)C1
InChIInChI=1S/C13H24N2O3S/c1-10-8-13(9-10,11(14)19)12(16)15(4-6-17-2)5-7-18-3/h10H,4-9H2,1-3H3,(H2,14,19)
InChIKeyMPRZKRNWBIEHNL-UHFFFAOYSA-N
MW288.41 g/mol
LogP0.81
Rot. Bonds8

About 1-carbamothioyl-N,N-bis(2-methoxyethyl)-3-methylcyclobutane-1-carboxamide

1-carbamothioyl-N,N-bis(2-methoxyethyl)-3-methylcyclobutane-1-carboxamide (PubChem CID 80588931) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 1-carbamothioyl-N,N-bis(2-methoxyethyl)-3-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N,N-bis(2-methoxyethyl)-3-methylcyclobutane-1-carboxamide
PubChem CID80588931
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name1-carbamothioyl-N,N-bis(2-methoxyethyl)-3-methylcyclobutane-1-carboxamide
SMILESCOCCN(CCOC)C(=O)C1(C(N)=S)CC(C)C1
InChIInChI=1S/C13H24N2O3S/c1-10-8-13(9-10,11(14)19)12(16)15(4-6-17-2)5-7-18-3/h10H,4-9H2,1-3H3,(H2,14,19)
InChIKeyMPRZKRNWBIEHNL-UHFFFAOYSA-N
XLogP0.81
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 50.81
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)-3-methylcyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N,N-bis(2-methoxyethyl)-3-methylcyclobutane-1-carboxamide (CID 80588931) is 1-carbamothioyl-N,N-bis(2-methoxyethyl)-3-methylcyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N,N-bis(2-methoxyethyl)-3-methylcyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N,N-bis(2-methoxyethyl)-3-methylcyclobutane-1-carboxamide is COCCN(CCOC)C(=O)C1(C(N)=S)CC(C)C1.
What is the InChIKey of 1-carbamothioyl-N,N-bis(2-methoxyethyl)-3-methylcyclobutane-1-carboxamide?
The InChIKey is MPRZKRNWBIEHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-10-8-13(9-10,11(14)19)12(16)15(4-6-17-2)5-7-18-3/h10H,4-9H2,1-3H3,(H2,14,19).
What are the key properties of 1-carbamothioyl-N,N-bis(2-methoxyethyl)-3-methylcyclobutane-1-carboxamide?
1-carbamothioyl-N,N-bis(2-methoxyethyl)-3-methylcyclobutane-1-carboxamide has a molecular weight of 288.41 g/mol, XLogP of 0.81, 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)-3-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 80588931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).