[2-[(2S)-2-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N-methyl-N-(2-methylcyclohexa-1,5-dien-1-yl)carbamimidothioate

C24H31FN4O2S — CID 143338658

IUPAC[2-[(2S)-2-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N-methyl-N-(2-methylcyclohexa-1,5-dien-1-yl)carbamimidothioate
SMILES[H]/N=C(\SCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)c1ccc(F)cc1)N(C)C1=C(C)CCC=C1
InChIInChI=1S/C24H31FN4O2S/c1-16-7-4-5-8-20(16)28(3)24(26)32-15-22(30)29-14-6-9-21(29)23(31)27-17(2)18-10-12-19(25)13-11-18/h5,8,10-13,17,21,26H,4,6-7,9,14-15H2,1-3H3,(H,27,31)/b26-24-/t17-,21-/m0/s1
InChIKeyMUKIKCAGSBQCIJ-UIRXZSOGSA-N
MW458.60 g/mol
LogP4.22
Rot. Bonds6

About [2-[(2S)-2-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N-methyl-N-(2-methylcyclohexa-1,5-dien-1-yl)carbamimidothioate

[2-[(2S)-2-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N-methyl-N-(2-methylcyclohexa-1,5-dien-1-yl)carbamimidothioate (PubChem CID 143338658) has the molecular formula C24H31FN4O2S and a molecular weight of 458.60 g/mol. Its IUPAC name is [2-[(2S)-2-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N-methyl-N-(2-methylcyclohexa-1,5-dien-1-yl)carbamimidothioate.

Molecular Properties

Compound Name[2-[(2S)-2-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N-methyl-N-(2-methylcyclohexa-1,5-dien-1-yl)carbamimidothioate
PubChem CID143338658
Molecular FormulaC24H31FN4O2S
Molecular Weight458.60 g/mol
Exact Mass458.22
IUPAC Name[2-[(2S)-2-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N-methyl-N-(2-methylcyclohexa-1,5-dien-1-yl)carbamimidothioate
SMILES[H]/N=C(\SCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)c1ccc(F)cc1)N(C)C1=C(C)CCC=C1
InChIInChI=1S/C24H31FN4O2S/c1-16-7-4-5-8-20(16)28(3)24(26)32-15-22(30)29-14-6-9-21(29)23(31)27-17(2)18-10-12-19(25)13-11-18/h5,8,10-13,17,21,26H,4,6-7,9,14-15H2,1-3H3,(H,27,31)/b26-24-/t17-,21-/m0/s1
InChIKeyMUKIKCAGSBQCIJ-UIRXZSOGSA-N
XLogP4.22
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-1-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]pyrrolidine-2-carboxamide
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ethane;N-[1-(4-fluorophenyl)ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide;3-methyl-1,2-oxazole
CID 170578308
N-[(1S)-1-(3-fluorophenyl)ethyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170385869
(2S)-1-(3,3-dimethylbutanoyl)-N-[(1S)-1-[4-(2-methylphenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535304
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(2,6-difluorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535247
(2S)-1-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535505
1-acetyl-N-[1-[4-(difluoromethoxy)phenyl]ethyl]pyrrolidine-2-carboxamide
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(2S)-1-[2-(2-oxopiperidin-1-yl)acetyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 142159186
(2R)-1-acetyl-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 51729148
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(1R)-1-(4-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
CID 31143327
N-[1-(4-bromophenyl)ethyl]-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide
CID 55606366
2-[(4-fluorophenyl)methylsulfanyl]-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N-methyl-N-(2-methylcyclohexa-1,5-dien-1-yl)carbamimidothioate?
The IUPAC name of [2-[(2S)-2-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N-methyl-N-(2-methylcyclohexa-1,5-dien-1-yl)carbamimidothioate (CID 143338658) is [2-[(2S)-2-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N-methyl-N-(2-methylcyclohexa-1,5-dien-1-yl)carbamimidothioate.
What is the SMILES notation for [2-[(2S)-2-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N-methyl-N-(2-methylcyclohexa-1,5-dien-1-yl)carbamimidothioate?
The canonical SMILES for [2-[(2S)-2-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N-methyl-N-(2-methylcyclohexa-1,5-dien-1-yl)carbamimidothioate is [H]/N=C(\SCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)c1ccc(F)cc1)N(C)C1=C(C)CCC=C1.
What is the InChIKey of [2-[(2S)-2-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N-methyl-N-(2-methylcyclohexa-1,5-dien-1-yl)carbamimidothioate?
The InChIKey is MUKIKCAGSBQCIJ-UIRXZSOGSA-N. The full InChI is InChI=1S/C24H31FN4O2S/c1-16-7-4-5-8-20(16)28(3)24(26)32-15-22(30)29-14-6-9-21(29)23(31)27-17(2)18-10-12-19(25)13-11-18/h5,8,10-13,17,21,26H,4,6-7,9,14-15H2,1-3H3,(H,27,31)/b26-24-/t17-,21-/m0/s1.
What are the key properties of [2-[(2S)-2-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N-methyl-N-(2-methylcyclohexa-1,5-dien-1-yl)carbamimidothioate?
[2-[(2S)-2-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N-methyl-N-(2-methylcyclohexa-1,5-dien-1-yl)carbamimidothioate has a molecular weight of 458.60 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl] N-methyl-N-(2-methylcyclohexa-1,5-dien-1-yl)carbamimidothioate is sourced from PubChem (CID 143338658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).