(3S,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide

C20H30FN3OS — CID 93152955

IUPAC(3S,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
SMILESCC(C)CCNC(=O)[C@@H]1CN(C(=S)NC(C)C)C[C@H]1c1cccc(F)c1
InChIInChI=1S/C20H30FN3OS/c1-13(2)8-9-22-19(25)18-12-24(20(26)23-14(3)4)11-17(18)15-6-5-7-16(21)10-15/h5-7,10,13-14,17-18H,8-9,11-12H2,1-4H3,(H,22,25)(H,23,26)/t17-,18+/m0/s1
InChIKeyXHINNXMMYVYAOH-ZWKOTPCHSA-N
MW379.55 g/mol
LogP3.29
Rot. Bonds6

About (3S,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide

(3S,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide (PubChem CID 93152955) has the molecular formula C20H30FN3OS and a molecular weight of 379.55 g/mol. Its IUPAC name is (3S,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
PubChem CID93152955
Molecular FormulaC20H30FN3OS
Molecular Weight379.55 g/mol
Exact Mass379.21
IUPAC Name(3S,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
SMILESCC(C)CCNC(=O)[C@@H]1CN(C(=S)NC(C)C)C[C@H]1c1cccc(F)c1
InChIInChI=1S/C20H30FN3OS/c1-13(2)8-9-22-19(25)18-12-24(20(26)23-14(3)4)11-17(18)15-6-5-7-16(21)10-15/h5-7,10,13-14,17-18H,8-9,11-12H2,1-4H3,(H,22,25)(H,23,26)/t17-,18+/m0/s1
InChIKeyXHINNXMMYVYAOH-ZWKOTPCHSA-N
XLogP3.29
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 42681452
(3R,4S)-4-(3-fluorophenyl)-1-(3-methylbutanoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93152592
4-(3-fluorophenyl)-N-(3-methylbutyl)-1-propanoylpyrrolidine-3-carboxamide
CID 42681309
1-(2-fluorobenzoyl)-4-(3-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 42681313
(3R,4S)-4-(3-fluorophenyl)-1-(4-methylbenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93152605
(3R,4R)-4-(3-fluorophenyl)-1-(furan-2-carbonyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93152582
(3R,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide
CID 93152586
4-(3-fluorophenyl)-1-(4-methoxybenzoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 42681307
(3S,4S)-N-butyl-4-(4-fluorophenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 93151637
4-(3-fluorophenyl)-1-(2-methylpropanoyl)-N-propylpyrrolidine-3-carboxamide
CID 86768104
N-butyl-4-(3-fluorophenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 42829611
(3S,4S)-4-(3-fluorophenyl)-1-propanoyl-N-propylpyrrolidine-3-carboxamide
CID 97479191

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide (CID 93152955) is (3S,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide is CC(C)CCNC(=O)[C@@H]1CN(C(=S)NC(C)C)C[C@H]1c1cccc(F)c1.
What is the InChIKey of (3S,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide?
The InChIKey is XHINNXMMYVYAOH-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H30FN3OS/c1-13(2)8-9-22-19(25)18-12-24(20(26)23-14(3)4)11-17(18)15-6-5-7-16(21)10-15/h5-7,10,13-14,17-18H,8-9,11-12H2,1-4H3,(H,22,25)(H,23,26)/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide?
(3S,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide has a molecular weight of 379.55 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93152955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).