N,N-diethyl-4-(2-methoxyphenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide

C20H31N3O2S — CID 42829705

IUPACN,N-diethyl-4-(2-methoxyphenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CN(C(=S)NC(C)C)CC1c1ccccc1OC
InChIInChI=1S/C20H31N3O2S/c1-6-22(7-2)19(24)17-13-23(20(26)21-14(3)4)12-16(17)15-10-8-9-11-18(15)25-5/h8-11,14,16-17H,6-7,12-13H2,1-5H3,(H,21,26)
InChIKeyAIXPUWKBTZLJPP-UHFFFAOYSA-N
MW377.55 g/mol
LogP2.86
Rot. Bonds6

About N,N-diethyl-4-(2-methoxyphenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide

N,N-diethyl-4-(2-methoxyphenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide (PubChem CID 42829705) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is N,N-diethyl-4-(2-methoxyphenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-4-(2-methoxyphenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
PubChem CID42829705
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC NameN,N-diethyl-4-(2-methoxyphenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
SMILESCCN(CC)C(=O)C1CN(C(=S)NC(C)C)CC1c1ccccc1OC
InChIInChI=1S/C20H31N3O2S/c1-6-22(7-2)19(24)17-13-23(20(26)21-14(3)4)12-16(17)15-10-8-9-11-18(15)25-5/h8-11,14,16-17H,6-7,12-13H2,1-5H3,(H,21,26)
InChIKeyAIXPUWKBTZLJPP-UHFFFAOYSA-N
XLogP2.86
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 42681444
4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 42681431
(3R,4R)-4-(2,3-dimethoxyphenyl)-N-(2-methoxyethyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 93152900
(3S,4R)-1-(ethylcarbamothioyl)-4-(2-methoxyphenyl)-N-propylpyrrolidine-3-carboxamide
CID 93151943
4-(2,3-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 42681441
1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N,N-diethylpyrrolidine-3-carboxamide
CID 42830397
4-(2-methoxyphenyl)-N-(3-methylbutyl)-1-propanoylpyrrolidine-3-carboxamide
CID 42829638
1-acetyl-N-benzyl-4-(2-methoxyphenyl)-N-methylpyrrolidine-3-carboxamide
CID 42829675
4-(2-methoxyphenyl)-1-(3-methylbutanoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42828340
(3R,4R)-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93152884
4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681425
(2S,3R)-N,N-diethyl-3-(2-methoxyphenyl)oxirane-2-carboxamide
CID 56601477

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(2-methoxyphenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide?
The IUPAC name of N,N-diethyl-4-(2-methoxyphenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide (CID 42829705) is N,N-diethyl-4-(2-methoxyphenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N,N-diethyl-4-(2-methoxyphenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N,N-diethyl-4-(2-methoxyphenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide is CCN(CC)C(=O)C1CN(C(=S)NC(C)C)CC1c1ccccc1OC.
What is the InChIKey of N,N-diethyl-4-(2-methoxyphenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide?
The InChIKey is AIXPUWKBTZLJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-6-22(7-2)19(24)17-13-23(20(26)21-14(3)4)12-16(17)15-10-8-9-11-18(15)25-5/h8-11,14,16-17H,6-7,12-13H2,1-5H3,(H,21,26).
What are the key properties of N,N-diethyl-4-(2-methoxyphenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide?
N,N-diethyl-4-(2-methoxyphenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide has a molecular weight of 377.55 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(2-methoxyphenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 42829705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).