methyl 2-(propylcarbamothioylamino)cyclopentane-1-carboxylate

C11H20N2O2S — CID 167012985

IUPACmethyl 2-(propylcarbamothioylamino)cyclopentane-1-carboxylate
SMILESCCCNC(=S)NC1CCCC1C(=O)OC
InChIInChI=1S/C11H20N2O2S/c1-3-7-12-11(16)13-9-6-4-5-8(9)10(14)15-2/h8-9H,3-7H2,1-2H3,(H2,12,13,16)
InChIKeyKZMVUHWECWEFIE-UHFFFAOYSA-N
MW244.36 g/mol
LogP1.20
Rot. Bonds4

About methyl 2-(propylcarbamothioylamino)cyclopentane-1-carboxylate

methyl 2-(propylcarbamothioylamino)cyclopentane-1-carboxylate (PubChem CID 167012985) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is methyl 2-(propylcarbamothioylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(propylcarbamothioylamino)cyclopentane-1-carboxylate
PubChem CID167012985
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC Namemethyl 2-(propylcarbamothioylamino)cyclopentane-1-carboxylate
SMILESCCCNC(=S)NC1CCCC1C(=O)OC
InChIInChI=1S/C11H20N2O2S/c1-3-7-12-11(16)13-9-6-4-5-8(9)10(14)15-2/h8-9H,3-7H2,1-2H3,(H2,12,13,16)
InChIKeyKZMVUHWECWEFIE-UHFFFAOYSA-N
XLogP1.20
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 51.20
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 methyl 2-(propylcarbamothioylamino)cyclopentane-1-carboxylate?
The IUPAC name of methyl 2-(propylcarbamothioylamino)cyclopentane-1-carboxylate (CID 167012985) is methyl 2-(propylcarbamothioylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2-(propylcarbamothioylamino)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 2-(propylcarbamothioylamino)cyclopentane-1-carboxylate is CCCNC(=S)NC1CCCC1C(=O)OC.
What is the InChIKey of methyl 2-(propylcarbamothioylamino)cyclopentane-1-carboxylate?
The InChIKey is KZMVUHWECWEFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S/c1-3-7-12-11(16)13-9-6-4-5-8(9)10(14)15-2/h8-9H,3-7H2,1-2H3,(H2,12,13,16).
What are the key properties of methyl 2-(propylcarbamothioylamino)cyclopentane-1-carboxylate?
methyl 2-(propylcarbamothioylamino)cyclopentane-1-carboxylate has a molecular weight of 244.36 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(propylcarbamothioylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 167012985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).