1-(3,4-dimethoxypyrrolidine-1-carbonyl)cyclopropane-1-carbothioamide

C11H18N2O3S — CID 103533597

IUPAC1-(3,4-dimethoxypyrrolidine-1-carbonyl)cyclopropane-1-carbothioamide
SMILESCOC1CN(C(=O)C2(C(N)=S)CC2)CC1OC
InChIInChI=1S/C11H18N2O3S/c1-15-7-5-13(6-8(7)16-2)10(14)11(3-4-11)9(12)17/h7-8H,3-6H2,1-2H3,(H2,12,17)
InChIKeyUVSLHGCQDPVLRA-UHFFFAOYSA-N
MW258.34 g/mol
LogP-0.08
Rot. Bonds4

About 1-(3,4-dimethoxypyrrolidine-1-carbonyl)cyclopropane-1-carbothioamide

1-(3,4-dimethoxypyrrolidine-1-carbonyl)cyclopropane-1-carbothioamide (PubChem CID 103533597) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 1-(3,4-dimethoxypyrrolidine-1-carbonyl)cyclopropane-1-carbothioamide.

Molecular Properties

Compound Name1-(3,4-dimethoxypyrrolidine-1-carbonyl)cyclopropane-1-carbothioamide
PubChem CID103533597
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name1-(3,4-dimethoxypyrrolidine-1-carbonyl)cyclopropane-1-carbothioamide
SMILESCOC1CN(C(=O)C2(C(N)=S)CC2)CC1OC
InChIInChI=1S/C11H18N2O3S/c1-15-7-5-13(6-8(7)16-2)10(14)11(3-4-11)9(12)17/h7-8H,3-6H2,1-2H3,(H2,12,17)
InChIKeyUVSLHGCQDPVLRA-UHFFFAOYSA-N
XLogP-0.08
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 5-0.08
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-(3,4-dimethoxypyrrolidine-1-carbonyl)cyclopropane-1-carbothioamide?
The IUPAC name of 1-(3,4-dimethoxypyrrolidine-1-carbonyl)cyclopropane-1-carbothioamide (CID 103533597) is 1-(3,4-dimethoxypyrrolidine-1-carbonyl)cyclopropane-1-carbothioamide.
What is the SMILES notation for 1-(3,4-dimethoxypyrrolidine-1-carbonyl)cyclopropane-1-carbothioamide?
The canonical SMILES for 1-(3,4-dimethoxypyrrolidine-1-carbonyl)cyclopropane-1-carbothioamide is COC1CN(C(=O)C2(C(N)=S)CC2)CC1OC.
What is the InChIKey of 1-(3,4-dimethoxypyrrolidine-1-carbonyl)cyclopropane-1-carbothioamide?
The InChIKey is UVSLHGCQDPVLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-15-7-5-13(6-8(7)16-2)10(14)11(3-4-11)9(12)17/h7-8H,3-6H2,1-2H3,(H2,12,17).
What are the key properties of 1-(3,4-dimethoxypyrrolidine-1-carbonyl)cyclopropane-1-carbothioamide?
1-(3,4-dimethoxypyrrolidine-1-carbonyl)cyclopropane-1-carbothioamide has a molecular weight of 258.34 g/mol, XLogP of -0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxypyrrolidine-1-carbonyl)cyclopropane-1-carbothioamide is sourced from PubChem (CID 103533597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).