N-cyclopropyl-1-(ethylcarbamothioyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide

C18H25N3O2S — CID 90488180

IUPACN-cyclopropyl-1-(ethylcarbamothioyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
SMILESCCNC(=S)N1CC(C(=O)NC2CC2)C(c2ccc(OC)cc2)C1
InChIInChI=1S/C18H25N3O2S/c1-3-19-18(24)21-10-15(12-4-8-14(23-2)9-5-12)16(11-21)17(22)20-13-6-7-13/h4-5,8-9,13,15-16H,3,6-7,10-11H2,1-2H3,(H,19,24)(H,20,22)
InChIKeyZEOXIESHZSBRRW-UHFFFAOYSA-N
MW347.48 g/mol
LogP1.88
Rot. Bonds5

About N-cyclopropyl-1-(ethylcarbamothioyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide

N-cyclopropyl-1-(ethylcarbamothioyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 90488180) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is N-cyclopropyl-1-(ethylcarbamothioyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-1-(ethylcarbamothioyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
PubChem CID90488180
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC NameN-cyclopropyl-1-(ethylcarbamothioyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
SMILESCCNC(=S)N1CC(C(=O)NC2CC2)C(c2ccc(OC)cc2)C1
InChIInChI=1S/C18H25N3O2S/c1-3-19-18(24)21-10-15(12-4-8-14(23-2)9-5-12)16(11-21)17(22)20-13-6-7-13/h4-5,8-9,13,15-16H,3,6-7,10-11H2,1-2H3,(H,19,24)(H,20,22)
InChIKeyZEOXIESHZSBRRW-UHFFFAOYSA-N
XLogP1.88
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 51.88
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 N-cyclopropyl-1-(ethylcarbamothioyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-cyclopropyl-1-(ethylcarbamothioyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide (CID 90488180) is N-cyclopropyl-1-(ethylcarbamothioyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-1-(ethylcarbamothioyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-cyclopropyl-1-(ethylcarbamothioyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide is CCNC(=S)N1CC(C(=O)NC2CC2)C(c2ccc(OC)cc2)C1.
What is the InChIKey of N-cyclopropyl-1-(ethylcarbamothioyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is ZEOXIESHZSBRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-3-19-18(24)21-10-15(12-4-8-14(23-2)9-5-12)16(11-21)17(22)20-13-6-7-13/h4-5,8-9,13,15-16H,3,6-7,10-11H2,1-2H3,(H,19,24)(H,20,22).
What are the key properties of N-cyclopropyl-1-(ethylcarbamothioyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide?
N-cyclopropyl-1-(ethylcarbamothioyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 347.48 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1-(ethylcarbamothioyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 90488180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).