1-carbamothioyl-N-cyclopropyl-N-(2-hydroxyethyl)-3-methylcyclobutane-1-carboxamide

C12H20N2O2S — CID 80588873

IUPAC1-carbamothioyl-N-cyclopropyl-N-(2-hydroxyethyl)-3-methylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)N(CCO)C2CC2)(C(N)=S)C1
InChIInChI=1S/C12H20N2O2S/c1-8-6-12(7-8,10(13)17)11(16)14(4-5-15)9-2-3-9/h8-9,15H,2-7H2,1H3,(H2,13,17)
InChIKeyUTSKGTNXSSLGDZ-UHFFFAOYSA-N
MW256.37 g/mol
LogP0.67
Rot. Bonds5

About 1-carbamothioyl-N-cyclopropyl-N-(2-hydroxyethyl)-3-methylcyclobutane-1-carboxamide

1-carbamothioyl-N-cyclopropyl-N-(2-hydroxyethyl)-3-methylcyclobutane-1-carboxamide (PubChem CID 80588873) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-carbamothioyl-N-cyclopropyl-N-(2-hydroxyethyl)-3-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-cyclopropyl-N-(2-hydroxyethyl)-3-methylcyclobutane-1-carboxamide
PubChem CID80588873
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name1-carbamothioyl-N-cyclopropyl-N-(2-hydroxyethyl)-3-methylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)N(CCO)C2CC2)(C(N)=S)C1
InChIInChI=1S/C12H20N2O2S/c1-8-6-12(7-8,10(13)17)11(16)14(4-5-15)9-2-3-9/h8-9,15H,2-7H2,1H3,(H2,13,17)
InChIKeyUTSKGTNXSSLGDZ-UHFFFAOYSA-N
XLogP0.67
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 50.67
H-Bond Donors ≤ 52
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-carbamothioyl-N-cyclopropyl-N-(2-hydroxyethyl)-3-methylcyclobutane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-cyclopropyl-N-(2-hydroxyethyl)-3-methylcyclobutane-1-carboxamide (CID 80588873) is 1-carbamothioyl-N-cyclopropyl-N-(2-hydroxyethyl)-3-methylcyclobutane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-cyclopropyl-N-(2-hydroxyethyl)-3-methylcyclobutane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-cyclopropyl-N-(2-hydroxyethyl)-3-methylcyclobutane-1-carboxamide is CC1CC(C(=O)N(CCO)C2CC2)(C(N)=S)C1.
What is the InChIKey of 1-carbamothioyl-N-cyclopropyl-N-(2-hydroxyethyl)-3-methylcyclobutane-1-carboxamide?
The InChIKey is UTSKGTNXSSLGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-8-6-12(7-8,10(13)17)11(16)14(4-5-15)9-2-3-9/h8-9,15H,2-7H2,1H3,(H2,13,17).
What are the key properties of 1-carbamothioyl-N-cyclopropyl-N-(2-hydroxyethyl)-3-methylcyclobutane-1-carboxamide?
1-carbamothioyl-N-cyclopropyl-N-(2-hydroxyethyl)-3-methylcyclobutane-1-carboxamide has a molecular weight of 256.37 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-cyclopropyl-N-(2-hydroxyethyl)-3-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 80588873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).