(3S,4R)-1-(ethylcarbamothioyl)-4-(2-methoxyphenyl)-N-propylpyrrolidine-3-carboxamide

C18H27N3O2S — CID 93151943

IUPAC(3S,4R)-1-(ethylcarbamothioyl)-4-(2-methoxyphenyl)-N-propylpyrrolidine-3-carboxamide
SMILESCCCNC(=O)[C@@H]1CN(C(=S)NCC)C[C@H]1c1ccccc1OC
InChIInChI=1S/C18H27N3O2S/c1-4-10-20-17(22)15-12-21(18(24)19-5-2)11-14(15)13-8-6-7-9-16(13)23-3/h6-9,14-15H,4-5,10-12H2,1-3H3,(H,19,24)(H,20,22)/t14-,15+/m0/s1
InChIKeyIBAINWSVAVIOAP-LSDHHAIUSA-N
MW349.50 g/mol
LogP2.13
Rot. Bonds6

About (3S,4R)-1-(ethylcarbamothioyl)-4-(2-methoxyphenyl)-N-propylpyrrolidine-3-carboxamide

(3S,4R)-1-(ethylcarbamothioyl)-4-(2-methoxyphenyl)-N-propylpyrrolidine-3-carboxamide (PubChem CID 93151943) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is (3S,4R)-1-(ethylcarbamothioyl)-4-(2-methoxyphenyl)-N-propylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-1-(ethylcarbamothioyl)-4-(2-methoxyphenyl)-N-propylpyrrolidine-3-carboxamide
PubChem CID93151943
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name(3S,4R)-1-(ethylcarbamothioyl)-4-(2-methoxyphenyl)-N-propylpyrrolidine-3-carboxamide
SMILESCCCNC(=O)[C@@H]1CN(C(=S)NCC)C[C@H]1c1ccccc1OC
InChIInChI=1S/C18H27N3O2S/c1-4-10-20-17(22)15-12-21(18(24)19-5-2)11-14(15)13-8-6-7-9-16(13)23-3/h6-9,14-15H,4-5,10-12H2,1-3H3,(H,19,24)(H,20,22)/t14-,15+/m0/s1
InChIKeyIBAINWSVAVIOAP-LSDHHAIUSA-N
XLogP2.13
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-N-butyl-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)pyrrolidine-3-carboxamide
CID 93152932
4-(2-methoxyphenyl)-1-(2-phenylacetyl)-N-propylpyrrolidine-3-carboxamide
CID 42681035
(3R,4S)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)pyrrolidine-3-carboxamide
CID 93152927
1-(3-methoxybenzoyl)-4-(2-methoxyphenyl)-N-propylpyrrolidine-3-carboxamide
CID 42681036
4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681425
(3R,4R)-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93152884
4-(2-methoxyphenyl)-N-(3-methylbutyl)-1-propanoylpyrrolidine-3-carboxamide
CID 42829638
4-(2,5-dimethoxyphenyl)-1-N-ethyl-3-N-propylpyrrolidine-1,3-dicarboxamide
CID 42680911
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)-N-propylpyrrolidine-3-carboxamide
CID 93152257
1-(cyclopropanecarbonyl)-4-(2-methoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 42829641
(3S,4R)-1-benzoyl-4-(2-methoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 93152787
1-(furan-2-carbonyl)-4-(2-methoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 42829633

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(ethylcarbamothioyl)-4-(2-methoxyphenyl)-N-propylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-1-(ethylcarbamothioyl)-4-(2-methoxyphenyl)-N-propylpyrrolidine-3-carboxamide (CID 93151943) is (3S,4R)-1-(ethylcarbamothioyl)-4-(2-methoxyphenyl)-N-propylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-1-(ethylcarbamothioyl)-4-(2-methoxyphenyl)-N-propylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-1-(ethylcarbamothioyl)-4-(2-methoxyphenyl)-N-propylpyrrolidine-3-carboxamide is CCCNC(=O)[C@@H]1CN(C(=S)NCC)C[C@H]1c1ccccc1OC.
What is the InChIKey of (3S,4R)-1-(ethylcarbamothioyl)-4-(2-methoxyphenyl)-N-propylpyrrolidine-3-carboxamide?
The InChIKey is IBAINWSVAVIOAP-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-4-10-20-17(22)15-12-21(18(24)19-5-2)11-14(15)13-8-6-7-9-16(13)23-3/h6-9,14-15H,4-5,10-12H2,1-3H3,(H,19,24)(H,20,22)/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-1-(ethylcarbamothioyl)-4-(2-methoxyphenyl)-N-propylpyrrolidine-3-carboxamide?
(3S,4R)-1-(ethylcarbamothioyl)-4-(2-methoxyphenyl)-N-propylpyrrolidine-3-carboxamide has a molecular weight of 349.50 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(ethylcarbamothioyl)-4-(2-methoxyphenyl)-N-propylpyrrolidine-3-carboxamide is sourced from PubChem (CID 93151943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).