(2S)-1-(butylcarbamothioyl)-N-[(4R)-2,6-dimethyl-3-oxohept-1-en-4-yl]-N-methylpyrrolidine-2-carboxamide;ethane;molecular hydrogen

C22H43N3O2S — CID 156846172

IUPAC(2S)-1-(butylcarbamothioyl)-N-[(4R)-2,6-dimethyl-3-oxohept-1-en-4-yl]-N-methylpyrrolidine-2-carboxamide;ethane;molecular hydrogen
SMILESC=C(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]1CCCN1C(=S)NCCCC.CC.[H][H]
InChIInChI=1S/C20H35N3O2S.C2H6.H2/c1-7-8-11-21-20(26)23-12-9-10-16(23)19(25)22(6)17(13-14(2)3)18(24)15(4)5;1-2;/h14,16-17H,4,7-13H2,1-3,5-6H3,(H,21,26);1-2H3;1H/t16-,17+;;/m0../s1
InChIKeyPNZUCQYURASRGG-UXHRTOHASA-N
MW413.67 g/mol
LogP4.42
Rot. Bonds9

About (2S)-1-(butylcarbamothioyl)-N-[(4R)-2,6-dimethyl-3-oxohept-1-en-4-yl]-N-methylpyrrolidine-2-carboxamide;ethane;molecular hydrogen

(2S)-1-(butylcarbamothioyl)-N-[(4R)-2,6-dimethyl-3-oxohept-1-en-4-yl]-N-methylpyrrolidine-2-carboxamide;ethane;molecular hydrogen (PubChem CID 156846172) has the molecular formula C22H43N3O2S and a molecular weight of 413.67 g/mol. Its IUPAC name is (2S)-1-(butylcarbamothioyl)-N-[(4R)-2,6-dimethyl-3-oxohept-1-en-4-yl]-N-methylpyrrolidine-2-carboxamide;ethane;molecular hydrogen.

Molecular Properties

Compound Name(2S)-1-(butylcarbamothioyl)-N-[(4R)-2,6-dimethyl-3-oxohept-1-en-4-yl]-N-methylpyrrolidine-2-carboxamide;ethane;molecular hydrogen
PubChem CID156846172
Molecular FormulaC22H43N3O2S
Molecular Weight413.67 g/mol
Exact Mass413.31
IUPAC Name(2S)-1-(butylcarbamothioyl)-N-[(4R)-2,6-dimethyl-3-oxohept-1-en-4-yl]-N-methylpyrrolidine-2-carboxamide;ethane;molecular hydrogen
SMILESC=C(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]1CCCN1C(=S)NCCCC.CC.[H][H]
InChIInChI=1S/C20H35N3O2S.C2H6.H2/c1-7-8-11-21-20(26)23-12-9-10-16(23)19(25)22(6)17(13-14(2)3)18(24)15(4)5;1-2;/h14,16-17H,4,7-13H2,1-3,5-6H3,(H,21,26);1-2H3;1H/t16-,17+;;/m0../s1
InChIKeyPNZUCQYURASRGG-UXHRTOHASA-N
XLogP4.42
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.67
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(butylcarbamothioyl)pyrrolidine-2-carboxamide
CID 94171194
(2S)-N-[(4R)-2,6-dimethyl-3-oxoheptan-4-yl]-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide
CID 58901304
(2R)-2-[[(2S)-1-[(2R)-2-hydroxypropanoyl]pyrrolidine-2-carbonyl]-methylamino]-4-methylpentanoic acid
CID 11438415
N-butyl-2-[(dimethylamino)methyl]pyrrolidine-1-carbothioamide
CID 63402446
N-butyl-2-methylpiperidine-1-carbothioamide
CID 19653959
2-[(dimethylamino)methyl]-N-hexylpyrrolidine-1-carbothioamide
CID 55186357
1-N,2-N-dibutylpyrrolidine-1,2-dicarboxamide
CID 150722678
N-butyl-4-propan-2-ylazepane-1-carbothioamide
CID 115627656
N-butyl-1-methylpyrrolidine-2-carboxamide;ethane;formaldehyde
CID 142213067
N-butyl-2-propylpiperidine-1-carbothioamide
CID 104587654
2-carbamothioyl-N-ethyl-N-methylpyrrolidine-1-carboxamide
CID 79159265
N-butyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioamide
CID 113224056

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(butylcarbamothioyl)-N-[(4R)-2,6-dimethyl-3-oxohept-1-en-4-yl]-N-methylpyrrolidine-2-carboxamide;ethane;molecular hydrogen?
The IUPAC name of (2S)-1-(butylcarbamothioyl)-N-[(4R)-2,6-dimethyl-3-oxohept-1-en-4-yl]-N-methylpyrrolidine-2-carboxamide;ethane;molecular hydrogen (CID 156846172) is (2S)-1-(butylcarbamothioyl)-N-[(4R)-2,6-dimethyl-3-oxohept-1-en-4-yl]-N-methylpyrrolidine-2-carboxamide;ethane;molecular hydrogen.
What is the SMILES notation for (2S)-1-(butylcarbamothioyl)-N-[(4R)-2,6-dimethyl-3-oxohept-1-en-4-yl]-N-methylpyrrolidine-2-carboxamide;ethane;molecular hydrogen?
The canonical SMILES for (2S)-1-(butylcarbamothioyl)-N-[(4R)-2,6-dimethyl-3-oxohept-1-en-4-yl]-N-methylpyrrolidine-2-carboxamide;ethane;molecular hydrogen is C=C(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]1CCCN1C(=S)NCCCC.CC.[H][H].
What is the InChIKey of (2S)-1-(butylcarbamothioyl)-N-[(4R)-2,6-dimethyl-3-oxohept-1-en-4-yl]-N-methylpyrrolidine-2-carboxamide;ethane;molecular hydrogen?
The InChIKey is PNZUCQYURASRGG-UXHRTOHASA-N. The full InChI is InChI=1S/C20H35N3O2S.C2H6.H2/c1-7-8-11-21-20(26)23-12-9-10-16(23)19(25)22(6)17(13-14(2)3)18(24)15(4)5;1-2;/h14,16-17H,4,7-13H2,1-3,5-6H3,(H,21,26);1-2H3;1H/t16-,17+;;/m0../s1.
What are the key properties of (2S)-1-(butylcarbamothioyl)-N-[(4R)-2,6-dimethyl-3-oxohept-1-en-4-yl]-N-methylpyrrolidine-2-carboxamide;ethane;molecular hydrogen?
(2S)-1-(butylcarbamothioyl)-N-[(4R)-2,6-dimethyl-3-oxohept-1-en-4-yl]-N-methylpyrrolidine-2-carboxamide;ethane;molecular hydrogen has a molecular weight of 413.67 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(butylcarbamothioyl)-N-[(4R)-2,6-dimethyl-3-oxohept-1-en-4-yl]-N-methylpyrrolidine-2-carboxamide;ethane;molecular hydrogen is sourced from PubChem (CID 156846172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).