1-(cyclopropylcarbamothioyl)-N-ethyl-4-(3-methoxyphenyl)-N-methylpyrrolidine-3-carboxamide

C19H27N3O2S — CID 42830475

IUPAC1-(cyclopropylcarbamothioyl)-N-ethyl-4-(3-methoxyphenyl)-N-methylpyrrolidine-3-carboxamide
SMILESCCN(C)C(=O)C1CN(C(=S)NC2CC2)CC1c1cccc(OC)c1
InChIInChI=1S/C19H27N3O2S/c1-4-21(2)18(23)17-12-22(19(25)20-14-8-9-14)11-16(17)13-6-5-7-15(10-13)24-3/h5-7,10,14,16-17H,4,8-9,11-12H2,1-3H3,(H,20,25)
InChIKeyAUGOYZUBGIMOCZ-UHFFFAOYSA-N
MW361.51 g/mol
LogP2.23
Rot. Bonds5

About 1-(cyclopropylcarbamothioyl)-N-ethyl-4-(3-methoxyphenyl)-N-methylpyrrolidine-3-carboxamide

1-(cyclopropylcarbamothioyl)-N-ethyl-4-(3-methoxyphenyl)-N-methylpyrrolidine-3-carboxamide (PubChem CID 42830475) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is 1-(cyclopropylcarbamothioyl)-N-ethyl-4-(3-methoxyphenyl)-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(cyclopropylcarbamothioyl)-N-ethyl-4-(3-methoxyphenyl)-N-methylpyrrolidine-3-carboxamide
PubChem CID42830475
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Name1-(cyclopropylcarbamothioyl)-N-ethyl-4-(3-methoxyphenyl)-N-methylpyrrolidine-3-carboxamide
SMILESCCN(C)C(=O)C1CN(C(=S)NC2CC2)CC1c1cccc(OC)c1
InChIInChI=1S/C19H27N3O2S/c1-4-21(2)18(23)17-12-22(19(25)20-14-8-9-14)11-16(17)13-6-5-7-15(10-13)24-3/h5-7,10,14,16-17H,4,8-9,11-12H2,1-3H3,(H,20,25)
InChIKeyAUGOYZUBGIMOCZ-UHFFFAOYSA-N
XLogP2.23
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 52.23
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-ethyl-1-(4-methoxybenzoyl)-4-(3-methoxyphenyl)-N-methylpyrrolidine-3-carboxamide
CID 42830456
N-cyclopropyl-1-(3-methoxybenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42826733
(3R,4S)-N,N-diethyl-1-(3-methoxybenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 93154389
1-benzoyl-N,N-diethyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42830442
N-cyclopropyl-1-(4-methoxybenzoyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42680870
(3R,4R)-3-N-benzyl-1-N-tert-butyl-4-(3-methoxyphenyl)-3-N-methylpyrrolidine-1,3-dicarboxamide
CID 93154523
(3S,4R)-N-benzyl-4-(3-methoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 93154413
(3R,4R)-N-benzyl-4-(3-methoxyphenyl)-N-methyl-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 93154415
N-cyclopropyl-1-(ethylcarbamothioyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 90488180
(3S,4R)-1-acetyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70714398
(3R,4S)-1-[2-(dimethylcarbamoylamino)acetyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133127070
(3S,4R)-N-ethyl-N-methyl-1-(thiophene-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 93149272

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylcarbamothioyl)-N-ethyl-4-(3-methoxyphenyl)-N-methylpyrrolidine-3-carboxamide?
The IUPAC name of 1-(cyclopropylcarbamothioyl)-N-ethyl-4-(3-methoxyphenyl)-N-methylpyrrolidine-3-carboxamide (CID 42830475) is 1-(cyclopropylcarbamothioyl)-N-ethyl-4-(3-methoxyphenyl)-N-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(cyclopropylcarbamothioyl)-N-ethyl-4-(3-methoxyphenyl)-N-methylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-(cyclopropylcarbamothioyl)-N-ethyl-4-(3-methoxyphenyl)-N-methylpyrrolidine-3-carboxamide is CCN(C)C(=O)C1CN(C(=S)NC2CC2)CC1c1cccc(OC)c1.
What is the InChIKey of 1-(cyclopropylcarbamothioyl)-N-ethyl-4-(3-methoxyphenyl)-N-methylpyrrolidine-3-carboxamide?
The InChIKey is AUGOYZUBGIMOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-4-21(2)18(23)17-12-22(19(25)20-14-8-9-14)11-16(17)13-6-5-7-15(10-13)24-3/h5-7,10,14,16-17H,4,8-9,11-12H2,1-3H3,(H,20,25).
What are the key properties of 1-(cyclopropylcarbamothioyl)-N-ethyl-4-(3-methoxyphenyl)-N-methylpyrrolidine-3-carboxamide?
1-(cyclopropylcarbamothioyl)-N-ethyl-4-(3-methoxyphenyl)-N-methylpyrrolidine-3-carboxamide has a molecular weight of 361.51 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylcarbamothioyl)-N-ethyl-4-(3-methoxyphenyl)-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 42830475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).