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

C19H28FN3OS — CID 93151637

IUPAC(3S,4S)-N-butyl-4-(4-fluorophenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
SMILESCCCCNC(=O)[C@@H]1CN(C(=S)NC(C)C)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H28FN3OS/c1-4-5-10-21-18(24)17-12-23(19(25)22-13(2)3)11-16(17)14-6-8-15(20)9-7-14/h6-9,13,16-17H,4-5,10-12H2,1-3H3,(H,21,24)(H,22,25)/t16-,17-/m1/s1
InChIKeyOLPNUUATNHYSMJ-IAGOWNOFSA-N
MW365.52 g/mol
LogP3.04
Rot. Bonds6

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

(3S,4S)-N-butyl-4-(4-fluorophenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide (PubChem CID 93151637) has the molecular formula C19H28FN3OS and a molecular weight of 365.52 g/mol. Its IUPAC name is (3S,4S)-N-butyl-4-(4-fluorophenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-butyl-4-(4-fluorophenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
PubChem CID93151637
Molecular FormulaC19H28FN3OS
Molecular Weight365.52 g/mol
Exact Mass365.19
IUPAC Name(3S,4S)-N-butyl-4-(4-fluorophenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
SMILESCCCCNC(=O)[C@@H]1CN(C(=S)NC(C)C)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H28FN3OS/c1-4-5-10-21-18(24)17-12-23(19(25)22-13(2)3)11-16(17)14-6-8-15(20)9-7-14/h6-9,13,16-17H,4-5,10-12H2,1-3H3,(H,21,24)(H,22,25)/t16-,17-/m1/s1
InChIKeyOLPNUUATNHYSMJ-IAGOWNOFSA-N
XLogP3.04
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-N-butyl-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150396
3-(4-fluorophenyl)-N-propan-2-yl-4-(pyrrolidine-1-carbonyl)pyrrolidine-1-carbothioamide
CID 42827107
(3S,4R)-N-butyl-4-(4-fluorophenyl)-1-(4-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93151567
(3S,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 93152955
4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 42681452
(3S,4R)-N-butyl-1-(4-chlorobenzoyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxamide
CID 93151579
(3S,4R)-N-[(4-fluorophenyl)methyl]-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150382
(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-N-butyl-4-(4-fluorophenyl)pyrrolidine-3-carboxamide
CID 93151586
1-(4-fluorobenzoyl)-4-(4-fluorophenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 42680933
3-N-butyl-1-N-ethyl-4-(3-fluorophenyl)pyrrolidine-1,3-dicarboxamide
CID 71956269
N-butyl-4-(3-fluorophenyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 42829611
(3S,4S)-1-(3,3-dimethylbutanoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 97479139

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-butyl-4-(4-fluorophenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-butyl-4-(4-fluorophenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide (CID 93151637) is (3S,4S)-N-butyl-4-(4-fluorophenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-butyl-4-(4-fluorophenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-butyl-4-(4-fluorophenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide is CCCCNC(=O)[C@@H]1CN(C(=S)NC(C)C)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (3S,4S)-N-butyl-4-(4-fluorophenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide?
The InChIKey is OLPNUUATNHYSMJ-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H28FN3OS/c1-4-5-10-21-18(24)17-12-23(19(25)22-13(2)3)11-16(17)14-6-8-15(20)9-7-14/h6-9,13,16-17H,4-5,10-12H2,1-3H3,(H,21,24)(H,22,25)/t16-,17-/m1/s1.
What are the key properties of (3S,4S)-N-butyl-4-(4-fluorophenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide?
(3S,4S)-N-butyl-4-(4-fluorophenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide has a molecular weight of 365.52 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-butyl-4-(4-fluorophenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93151637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).